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Seamanite |
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Moore P B, Ghose S |
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American Mineralogist 56 (1971) 1527-1538 |
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A novel face-sharing octahedral trimer in the crystal structure of seamanite |
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_database_code_amcsd 0000258 |
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7.811 15.114 6.691 90 90 90 Pbnm |
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atom x y z Biso |
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Mn1 .2783 .4758 .25 .53 |
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Mn2 .3507 .6406 .5016 .58 |
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P .6931 .5542 .25 .30 |
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B .0072 .3146 .25 .63 |
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OH1 .4615 .3688 .25 .91 |
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OH2 .1862 .6165 .25 .80 |
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OH3 .0399 .4099 .25 1.01 |
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OH4 -.1846 .3027 .25 .69 |
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OH5 .0810 .2739 .0742 1.12 |
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O6 .7246 .4961 .0648 .91 |
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O7 .5042 .5845 .25 .90 |
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O8 .8112 .6340 .25 .96 |
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Kushiroite |
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Okamura F P, Ghose S, Ohashi H |
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American Mineralogist 59 (1974) 549-557 |
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Structure and crystal chemistry of calcium Tschermak's pyroxene, CaAlAlSiO6 |
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_database_code_amcsd 0000406 |
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9.609 8.652 5.274 90 106.06 90 C2/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .28802 .09693 .21337 .5 .00132 .00148 .00652 -.00004 .00065 -.00020 |
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Al .28802 .09693 .21337 .5 .00132 .00148 .00652 -.00004 .00065 -.00020 |
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Al1 0 .90934 .25 .00156 .00168 .00704 0 .00022 0 |
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Ca2 0 .31117 .25 .00228 .00180 .00784 0 .00050 0 |
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O1 .10519 .08210 .12264 .00242 .00259 .00838 .00065 .00122 .00042 |
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O2 .36571 .26707 .30988 .00272 .00222 .01115 -.00020 .00139 -.00009 |
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O3 .35524 .01881 .97977 .00182 .00302 .00947 .00005 .00092 .00004 |
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Veszelyite |
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Ghose S, Leo S R, Wan C |
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American Mineralogist 59 (1974) 573-581 |
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Structural chemistry of copper and zinc minerals. Part I. Veszelyite, |
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(Cu,Zn)2ZnPO4(OH)3.2H2O: A novel type of sheet structure and crystal |
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chemistry of copper-zinc substitution |
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Locality: Arakawa mine, Japan |
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_database_code_amcsd 0000408 |
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9.8275 10.2244 7.5322 90 103.18 90 P2_1/a |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 .12991 .07328 .49115 .00318 .00172 .00583 -.00070 .00224 -.00078 |
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Cu2 .35837 .25318 .45957 .00321 .00165 .00527 -.00062 .00211 -.00039 |
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Zn .21036 .07612 .06936 .00308 .00184 .00534 -.00020 .00149 -.00040 |
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P .41433 .29884 .06551 .00273 .00155 .00451 .00002 .00166 .00021 |
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O1 .03230 .15904 .97475 .00324 .00322 .00553 .00120 .00168 .00017 |
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O2 .35754 .16623 .98344 .00466 .00152 .00712 -.00088 .00253 -.00069 |
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O3 .46803 .28632 .27424 .00434 .00237 .00352 -.00056 .00176 -.00021 |
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O4 .29531 .39994 .02472 .00365 .00190 .00904 .00091 .00231 .00179 |
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OH1 .26853 .08673 .33723 .00424 .00189 .00450 -.00014 .00270 -.00013 |
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OH2 .23522 .21782 .62330 .00332 .00220 .00487 -.00075 .00211 -.00041 |
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OH3 .46392 .40724 .60096 .00210 .00161 .00563 -.00027 .00149 -.00026 |
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Wat1 .03710 .38414 .65793 .00395 .00373 .01254 .00004 .00107 -.00019 |
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Wat2 .19138 .40815 .31930 .00569 .00450 .00780 .00034 .00301 .00001 |
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Searlesite |
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Ghose S, Wan C |
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American Mineralogist 61 (1976) 123-129 |
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Structural chemistry of borosilicates, part II: Searlesite, NaBSi2O5(OH): |
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Absolute configuration, hydrogen locations, and refinement of the structure |
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Note: unable to reproduce any of the reported bond lengths |
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_database_code_amcsd 0000498 |
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7.9814 7.0657 4.9054 90 93.95 90 P2_1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .4390 0 .9812 1.662 .0071 .0068 .0197 -.0006 .0032 .0037 |
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B .3514 .7984 .3984 .608 .0019 .0028 .0083 -.0002 -.0001 -.0003 |
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Si1 .13465 .41571 .21207 .501 .0015 .0024 .0067 -.0004 -.0006 .0005 |
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Si2 .08340 .98671 .31053 .441 .0013 .0020 .0063 .0001 .0001 .0002 |
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O1 .1651 .1903 .2492 1.31 .0050 .0025 .0223 -.0016 -.0013 .0027 |
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O2 .0851 .4610 .8931 .87 .0022 .0071 .0064 .0003 -.0003 .0013 |
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O3 .2202 .8314 .2566 1.09 .0041 .0047 .0137 .0030 .0007 .0003 |
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O4 .3114 .5110 .3087 .76 .0018 .0023 .0141 -.0003 -.0012 -.0010 |
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O5 .0222 .9842 .6177 1.13 .0029 .0102 .0071 -.0003 .0013 -.0003 |
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O6 .3604 .7261 .6953 1.09 .0039 .0074 .0084 -.0015 .0004 -.0011 |
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O7 .4858 .2563 .7005 .93 .0025 .0055 .0111 .0016 .0006 .0013 |
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H1 .267 .699 .769 -.9 |
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H2 .578 .424 .416 -.5 |
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Rosenhahnite |
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Wan C, Ghose S, Gibbs G V |
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American Mineralogist 62 (1977) 503-512 |
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Rosenhahnite, Ca3Si3O8(OH)2: crystal structure and the stereochemical |
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configuration of the hydroxylated trisilicate group, [Si3O8(OH)2] |
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Note: sample is from Mendocino County, California |
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_database_code_amcsd 0000580 |
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6.955 9.484 6.812 108.64 94.84 95.89 P-1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .27993 .34503 .18405 .00288 .00207 .00433 .00016 .00005 .00053 |
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Ca2 .09599 .68010 .24285 .00272 .00203 .00388 .00022 .00002 .00021 |
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Ca3 .84648 .00858 .26704 .00319 .00236 .00350 .00023 -.00055 .00016 |
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Si1 .30412 .04876 .27718 .00187 .00171 .00282 -.00011 .00009 .00014 |
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Si2 .62432 .66151 .32901 .00173 .00175 .00261 -.00008 -.00006 .00004 |
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Si3 .80203 .37614 .27028 .00197 .00185 .00286 .00010 .00000 .00031 |
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O1 .19280 .08740 .09020 .00493 .00265 .00357 -.00014 -.00119 .00071 |
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O2 .50030 .96960 .21310 .00323 .00298 .00611 .00066 .00049 -.00107 |
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O3 .15940 .94800 .36680 .00334 .00226 .00505 -.00045 .00034 .00103 |
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O4 .39380 .21320 .44710 .00391 .00211 .00414 -.00037 .00056 -.00074 |
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O5 .76940 .72540 .19690 .00287 .00276 .00401 .00018 .00067 .00127 |
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O6 .40850 .59310 .20710 .00264 .00227 .00360 -.00052 -.00048 .00015 |
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O7 .72110 .53300 .41280 .00406 .00224 .00355 .00085 .00014 .00038 |
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O8 .60820 .29500 .09110 .00323 .00287 .00442 -.00044 -.00104 .00042 |
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O9 .85600 .27160 .40150 .00474 .00235 .00438 .00072 .00008 .00104 |
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O10 .97480 .41930 .14750 .00274 .00301 .00428 .00011 .00086 .00116 |
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H1 .52400 .10100 -.1220 3.0 |
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H2 .60200 .34200 -.0200 .8 |
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Albite |
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Winter J K, Ghose S, Okamura F P |
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American Mineralogist 62 (1977) 921-931 |
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A high-temperature study of the thermal expansion and the anisotropy of the |
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sodium atom in low albite |
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T = 500 deg C |
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Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
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_database_code_amcsd 0000595 |
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8.206 12.817 7.169 94 116.4 87.7 C-1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .2735 .9881 .1470 .0136 .0135 .0379 -.0019 .0082 -.0112 |
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Al1o .0091 .1710 .2092 .0069 .0020 .0071 -.0006 .0031 .0001 |
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Si1m .0046 .8198 .2375 .0063 .0018 .0065 .0005 .0030 .0005 |
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Si2o .6952 .1114 .3192 .0057 .0015 .0083 -.0003 .0024 .0002 |
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Si2m .6860 .8822 .3610 .0057 .0015 .0086 .0002 .0027 .0005 |
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Oa1 .0051 .1345 .9686 .0152 .0036 .0087 -.0003 .0067 .0007 |
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Oa2 .5995 .9983 .2830 .0071 .0016 .0140 -.0001 .0029 .0009 |
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Obo .8132 .1149 .1941 .0105 .0042 .0175 -.0021 .0085 -.0008 |
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Obm .8219 .8512 .2563 .0120 .0049 .0241 .0020 .0122 .0009 |
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Oco .0179 .3045 .2705 .0094 .0022 .0175 -.0012 .0048 -.0005 |
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Ocm .0257 .6937 .2369 .0092 .0020 .0167 .0011 .0034 .0008 |
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Odo .2045 .1106 .3905 .0114 .0037 .0093 .0011 .0013 .0009 |
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Odm .1816 .8688 .4330 .0125 .0041 .0096 -.0013 .0000 -.0005 |
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|
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| |
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Albite |
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Winter J K, Ghose S, Okamura F P |
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American Mineralogist 62 (1977) 921-931 |
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A high-temperature study of the thermal expansion and the anisotropy of the |
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sodium atom in low albite |
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T = 750 deg C |
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Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
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_database_code_amcsd 0000596 |
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8.242 12.841 7.176 93.7 116.3 87.6 C-1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .2759 .9882 .1466 .0184 .0174 .0487 -.0024 .0105 -.0131 |
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Al1o .0094 .1727 .2102 .0089 .0026 .0092 -.0008 .0040 .0002 |
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Si1m .0051 .8198 .2372 .0082 .0024 .0084 .0007 .0039 .0005 |
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Si2o .6974 .1124 .3221 .0075 .0020 .0109 -.0004 .0032 .0002 |
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Si2m .6886 .8826 .3605 .0074 .0020 .0113 .0002 .0036 .0006 |
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Oa1 .0049 .1359 .9703 .0198 .0048 .0108 -.0004 .0086 .0009 |
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Oa2 .6038 .9993 .2841 .0090 .0021 .0189 -.0001 .0034 .0012 |
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Obo .8140 .1186 .1967 .0136 .0056 .0226 -.0027 .0111 -.0008 |
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Obm .8233 .8520 .2555 .0154 .0065 .0307 .0029 .0155 .0011 |
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Oco .0203 .3062 .2696 .0123 .0028 .0231 -.0017 .0062 -.0009 |
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Ocm .0275 .6940 .2413 .0123 .0027 .0220 .0015 .0050 .0010 |
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Odo .2029 .1119 .3921 .0147 .0050 .0124 .0013 .0018 .0013 |
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Odm .1808 .8694 .4301 .0162 .0053 .0124 -.0020 .0004 -.0008 |
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|
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| |
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Albite |
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Winter J K, Ghose S, Okamura F P |
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American Mineralogist 62 (1977) 921-931 |
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A high-temperature study of the thermal expansion and the anisotropy of the |
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sodium atom in low albite |
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T = 970 deg C |
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Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
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_database_code_amcsd 0000597 |
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8.277 12.860 7.181 93.3 116.2 87.6 C-1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .2782 .9883 .1468 .0236 .0203 .0612 -.0020 .0137 -.0124 |
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Al1o .0098 .1747 .2113 .0111 .0032 .0113 -.0010 .0050 .0002 |
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Si1m .0058 .8200 .2370 .0101 .0030 .0102 .0008 .0047 .0005 |
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Si2o .6997 .1135 .3252 .0092 .0025 .0136 -.0005 .0040 .0002 |
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Si2m .6911 .8830 .3596 .0091 .0025 .0139 .0002 .0044 .0006 |
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Oa1 .0045 .1371 .9717 .0242 .0061 .0133 -.0002 .0106 .0011 |
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Oa2 .6078 .0001 .2841 .0117 .0025 .0230 -.0002 .0043 .0012 |
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Obo .8155 .1223 .2012 .0164 .0073 .0282 -.0034 .0137 -.0005 |
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Obm .8252 .8531 .2549 .0178 .0081 .0359 .0031 .0175 .0009 |
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Oco .0225 .3080 .2679 .0151 .0036 .0285 -.0019 .0074 -.0007 |
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Ocm .0298 .6947 .2466 .0152 .0033 .0290 .0021 .0074 .0018 |
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Odo .2014 .1136 .3934 .0175 .0061 .0152 .0015 .0023 .0016 |
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Odm .1795 .8706 .4280 .0190 .0068 .0153 -.0023 .0006 -.0007 |
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|
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Aristarainite |
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Ghose S, Wan C |
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American Mineralogist 62 (1977) 979-989 |
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Aristarainite: Na2Mg[B6O8(OH)4]2.4H2O: a sheet structure with chains of |
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hexaborate polyanions |
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_database_code_amcsd 0000598 |
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18.886 7.521 7.815 90 97.72 90 P2_1/a |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .00070 .00554 .00410 .00045 .00017 .00009 |
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Na .15952 .3596 .2899 .00157 .02380 .01059 -.00167 -.00001 -.00302 |
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B1 .43470 .3460 .3264 .00066 .00528 .00350 .00006 -.00010 -.00027 |
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B2 .38760 .1974 .0335 .00065 .00470 .00421 .00000 .00028 -.00027 |
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B3 .30083 .4000 .1834 .00062 .00544 .00377 .00022 .00013 -.00041 |
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B4 .47496 .0483 .2533 .00117 .00659 .00523 .00067 .00092 .00065 |
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B5 .25658 .1548 .9888 .00078 .00429 .00448 -.00009 .00009 .00064 |
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B6 .33928 .4416 .4961 .00102 .00684 .00515 .00039 .00037 -.00020 |
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O1 .47237 .1790 .3709 .00114 .00685 .00475 .00091 -.00037 -.00005 |
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Oh2 .48064 .4734 .2541 .00094 .00852 .00385 -.00110 -.00001 -.00028 |
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O3 .37300 .3084 .1864 .00060 .00486 .00354 .00015 -.00001 -.00030 |
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O4 .40957 .4121 .4814 .00083 .00773 .00376 .00002 .00014 -.00092 |
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O5 .43580 .0515 .0943 .00105 .00556 .00475 .00069 .00014 -.00031 |
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Oh6 .42279 .3154 .9188 .00075 .00528 .00423 -.00025 .00042 -.00060 |
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O7 .32265 .1240 .9421 .00066 .00723 .00552 -.00053 .00031 -.00208 |
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O8 .24590 .2806 .1069 .00061 .00639 .00680 -.00031 .00033 -.00177 |
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O9 .19713 .0630 .9168 .00057 .00617 .00783 -.00021 .00009 -.00208 |
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O10 .28768 .4373 .3579 .00080 .01054 .00453 .00080 .00019 -.00114 |
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Oh11 .48078 .0953 .7071 .00340 .01275 .00404 .00480 .00038 .00107 |
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O12 .31871 .4800 .6537 .00137 .02170 .00438 .00226 .00034 -.00154 |
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OW13 .08086 .2036 .0388 .00087 .00671 .00790 .00008 .00041 .00061 |
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OW14 .16514 .3779 .5931 .00392 .03457 .02377 .00174 .00380 .00026 |
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H1 .489 .491 .667 .8 |
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H2 .438 .238 .842 1.2 |
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H3 .476 .118 .599 1.4 |
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H4 .348 .444 .741 1.4 |
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H5 .073 .309 .983 1.0 |
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H6 .119 .161 -.007 2.4 |
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H7 .166 .502 .562 3.2 |
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H8a .184 .367 .715 .5 5.0 |
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H8b .117 .289 .585 .5 3.6 |
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Reinerite |
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Ghose S, Boving P, LaChapelle W A, Wan C |
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American Mineralogist 62 (1977) 1129-1134 |
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Reinerite, Zn3(AsO3)2: an arsenite with a novel type of Zn-tetrahedral |
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double chain |
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_database_code_amcsd 0000602 |
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6.092 14.407 7.811 90 90 90 Pbam |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Zn1 0 .5 .31453 .01251 .00099 .00252 -.00006 0 0 |
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Zn2 .56494 .77908 .78434 .00804 .00124 .00361 .00002 -.00058 -.00009 |
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As1 .91312 .87436 .5 .00783 .00113 .00298 -.00026 0 0 |
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As2 .22305 .90126 0 .00847 .00101 .00335 .00065 0 0 |
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O1 .3304 .0608 .5 .01304 .00149 .00352 .00158 0 0 |
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O2 .3349 .2807 0 .01103 .00124 .00338 .00085 0 0 |
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O3 .1519 .1997 .3262 .00840 .00218 .00534 .00058 .00053 .00162 |
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O4 .0904 .3965 .1736 .01372 .00098 .00456 -.00043 .00353 -.00042 |
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|
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Hungchaoite |
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Wan C, Ghose S |
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American Mineralogist 62 (1977) 1135-1143 |
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Hungchaoite, Mg(H2O)5B4O5(OH)4.2H2O: a hydrogen-bonded molecular complex |
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_database_code_amcsd 0000603 |
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8.807 10.657 7.897 103.39 108.53 97.18 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .82907 .22643 .13238 .0165 .0193 .0181 .0028 .0035 .0067 |
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B1 .1812 .3017 .4835 .0133 .0151 .0151 .0019 .0035 .0060 |
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B2 .2242 .0830 .5269 .0200 .0172 .0179 .0053 .0053 .0061 |
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B3 .2786 .2761 .7926 .0152 .0161 .0137 .0027 .0048 .0048 |
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B4 .4629 .4094 .6887 .0138 .0171 .0153 .0021 .0053 .0043 |
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O1 .1915 .1614 .4106 .0207 .0159 .0144 .0045 .0050 .0060 |
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O2 .2731 .1322 .7163 .0236 .0148 .0149 .0042 .0049 .0055 |
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O3 .4437 .3536 .8219 .0127 .0231 .0149 .0001 .0025 .0067 |
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O4 .3412 .3893 .5202 .0138 .0218 .0145 .0016 .0027 .0077 |
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O5 .1545 .3188 .6596 .0124 .0180 .0152 .0043 .0052 .0064 |
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Oh1 .0509 .3305 .3391 .0151 .0162 .0186 .0014 .0000 .0080 |
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Oh2 .2054 .9517 .4428 .0595 .0163 .0194 .0091 .0082 .0055 |
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Oh3 .2539 .2893 .9977 .0225 .0203 .0136 .0005 .0079 .0040 |
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Oh4 .6132 .4891 .7326 .0163 .0279 .0158 .0056 .0037 .0080 |
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OW1 .6108 .1148 .9272 .0183 .0251 .0304 .0054 .0019 .0025 |
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OW2 .8876 .0453 .1425 .0198 .0211 .0311 .0028 .0040 .0104 |
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OW3 .7246 .2192 .3387 .0204 .0269 .0236 .0029 .0072 .0066 |
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OW4 .7415 .3950 .1071 .0274 .0221 .0311 .0093 .0044 .0052 |
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OW5 .9268 .2267 .9257 .0237 .0336 .0199 .0012 .0090 .0035 |
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OW6 .3975 .1503 .2039 .0226 .0298 .0260 .0080 .0112 .0093 |
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OW7 .8919 .4104 .6640 .0252 .0255 .0359 .0105 .0143 .0110 |
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H1 .077 .413 .346 .053 |
|
H2 .227 .907 .510 .063 |
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H3 .293 .366 .049 .055 |
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H4 .619 .520 .651 .040 |
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H5 .518 .127 .866 .049 |
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H6 .609 .028 .877 .065 |
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H7 .838 .987 .178 .064 |
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H8 .994 .059 .208 .057 |
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H9 .617 .211 .300 .058 |
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H10 .762 .291 .432 .062 |
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H11 .776 .475 .180 .065 |
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H12 .649 .390 .023 .036 |
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H13 .030 .25 .947 .058 |
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H14 .883 .169 .823 .059 |
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H15 .340 .156 .268 .050 |
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H16 .357 .192 .133 .064 |
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H17 .975 .379 .665 .060 |
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H18 .858 .403 .755 .050 |
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|
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Ulexite |
|
Ghose S, Wan C, Clark J R |
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American Mineralogist 63 (1978) 160-171 |
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Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion |
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configuration, hydrogen bonding, and fiber optics |
|
_database_code_amcsd 0000611 |
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8.816 12.870 6.678 90.36 109.05 104.98 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .1422 .0256 .3042 .0115 .0103 .0125 .0020 .00170 -.0003 |
|
Na .4774 .5015 .2438 .0316 .0235 .0266 .0100 .00960 .0012 |
|
B1 .0506 .2002 .6685 .0120 .0120 .0150 .0056 .00160 .0009 |
|
B2 .3464 .2700 .8995 .0130 .0130 .0130 .0040 .00270 .0007 |
|
B3 -.1891 .2240 .7821 .0150 .0150 .0160 .0070 .00400 -.0009 |
|
B4 .2344 .0737 .7834 .0130 .0110 .0150 .0050 .00370 .0021 |
|
B5 -.1737 .2697 .4276 .0150 .0150 .0130 .0060 .00210 -.0005 |
|
O1 .1985 .2890 .7929 .0123 .0107 .0219 .0043 -.0005 -.0012 |
|
O2 .1024 .1066 .6208 .0111 .0121 .0118 .0057 .00110 -.0008 |
|
O3 -.0289 .2424 .4664 .0138 .0180 .0141 .0087 .00390 .0044 |
|
O4 -.0650 .1677 .7840 .0147 .0152 .0146 .0082 .00640 .0030 |
|
O5 .3701 .1692 .9112 .0123 .0114 .0170 .0036 .00250 .0007 |
|
O6 -.2591 .2602 .5667 .0160 .0280 .0122 .0134 .00310 .0011 |
|
Oh1 .2992 .0085 .6683 .0158 .0195 .0194 .0100 .00500 -.0008 |
|
Oh2 -.1132 .3228 .9369 .0227 .0131 .0152 .0074 .00230 -.0009 |
|
Oh3 .1580 .0068 .9265 .0153 .0126 .0175 .0059 .00370 .0028 |
|
Oh4 -.3183 .1469 .8361 .0200 .0163 .0390 .0046 .01670 -.0002 |
|
Oh5 .4776 .3597 .0025 .0136 .0124 .0211 .0033 -.0017 -.0004 |
|
Oh6 -.2383 .3130 .2405 .0240 .0350 .0128 .0202 .00520 .0056 |
|
OW1 .1462 .2106 .2240 .0205 .0220 .0196 .0105 .00640 .0031 |
|
OW2 .4293 .1021 .3302 .0180 .0290 .0260 .0001 .00070 .0018 |
|
OW3 .4707 .3586 .4870 .0240 .0220 .0310 .0079 .00670 -.0028 |
|
OW4 .1925 .4794 .1850 .0280 .0220 .0340 .0040 .00100 .0000 |
|
OW5 .2252 .4765 .6107 .0400 .0170 .0410 .0080 .01300 .0054 |
|
H1 .397 .022 .698 .025 |
|
H2 -.134 .373 .878 .03 |
|
H3 .193 -.045 .975 .029 |
|
H4 -.379 .169 .872 .03 |
|
H5 .555 .342 .078 .04 |
|
H6 -.189 .313 .147 .04 |
|
H7 .086 .230 .285 .024 |
|
H8 .092 .218 .088 .09 |
|
H9 .439 .127 .229 .07 |
|
H10 .513 .134 .418 .04 |
|
H11 .392 .316 .421 .04 |
|
H12 .555 .335 .513 .04 |
|
H13 .120 .431 .113 .06 |
|
H14 .192 .473 .294 .03 |
|
H15 .202 .422 .664 .05 |
|
H16 .191 .521 .662 .05 |
|
|
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|
| |
|
Salesite |
|
Ghose S, Wan C |
|
American Mineralogist 63 (1978) 172-179 |
|
Salesite, CuIO3(OH), and Cu(IO3)2*2H2O: A comparison of the crystal |
|
structures and their magnetic behavior |
|
Locality: synthetic |
|
_database_code_amcsd 0000612 |
|
10.784 6.708 4.781 90 90 90 Pnma |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu 0 0 0 1.06 .0021 .0052 .0142 -.0008 -.0012 .0020 |
|
I .24486 .25 -.00005 .79 .0015 .0040 .0102 0 -.0001 0 |
|
O1 .3866 .25 .1947 1.54 .0021 .0106 .0187 0 -.0019 0 |
|
O2 .1624 .0482 .1829 1.15 .0024 .0054 .0150 -.0008 -.0014 .0030 |
|
Oh .0295 .25 -.1967 .98 .0024 .0042 .0119 0 .0002 0 |
|
H .026 .25 -.394 6.0 |
|
|
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|
| |
|
Cu(IO3)2*2H2O |
| |
Ghose S, Wan C |
|
American Mineralogist 63 (1978) 172-179 |
|
Salesite, CuIO3(OH), and Cu(IO3)2*2H2O: A comparison of the crystal |
|
structures and their magnetic behavior |
|
Locality: synthetic |
|
_database_code_amcsd 0000613 |
|
6.728 4.813 11.165 90 103.34 90 P2_1/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu 0 0 0 .0040 .0136 .0018 .0000 .0005 .0013 |
|
I .26058 .3638 .26659 .0032 .0113 .0012 -.0004 .0004 .0003 |
|
O1 .4765 .1552 .3407 .0051 .0209 .0031 .0028 -.0002 .0009 |
|
O2 .0705 .1995 .3364 .0055 .0171 .0025 -.0021 .0015 .0006 |
|
O3 .2101 .2078 .1151 .0071 .0233 .0015 -.0031 .0005 -.0027 |
|
O4 .7791 .2329 .0311 .0070 .0148 .0022 .0025 .0004 -.0007 |
|
H1 .821 .383 .073 .8 |
|
H2 .655 .279 -.041 2.0 |
|
|
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|
| |
|
Zektzerite |
|
Ghose S, Wan C |
|
American Mineralogist 63 (1978) 304-310 |
|
Zektzerite, NaLiZrSi6O15: a silicate with six-tetrahedral-repeat double chains |
|
Locality: Miarolitic cavities of the Golden Horn batholith |
|
near Washington Pass, North Cascades, Washington, USA |
|
_database_code_amcsd 0000638 |
|
14.330 17.354 10.164 90 90 90 Cmca |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .25 .21648 .25 .00251 .00078 .00799 0 0.00209 0 |
|
Li .24712 0 0 .00152 .00107 .00197 0 0 -.00002 |
|
Zr .25 -.08805 .25 .00053 .00029 .00088 0 -.00001 0 |
|
Si1 .39091 .12869 .01792 .00059 .00042 .00129 -.00006 -.00009 -.00001 |
|
Si2 .38965 .07306 .31148 .00063 .00041 .00129 -.00008 .00002 -.00007 |
|
Si3 .39072 .19281 .54143 .00067 .00039 .00137 -.00005 .00007 -.00009 |
|
O1 .37070 .21970 -.00542 .00222 .00050 .00289 .00005 -.00029 -.00004 |
|
O2 .32801 .07851 -.07887 .00099 .00056 .00172 -.00015 -.00027 -.00004 |
|
O3 .36177 .11174 .17054 .00136 .00102 .00172 .00007 -.00003 .00035 |
|
O4 .32978 -.00240 .34095 .00102 .00053 .00217 -.00027 .00002 -.00010 |
|
O5 .36064 .14017 .41591 .00136 .00064 .00221 -.00001 .00000 -.00050 |
|
O6 .32984 .17405 .66829 .00121 .00071 .00184 -.00016 .00052 -.00003 |
|
O7 .5 .11001 -.00132 .00056 .00170 .00362 0 0 -.00031 |
|
O8 .5 .05683 .31751 .00041 .00115 .00419 0 0 -.00001 |
|
O9 .5 .18146 .57081 .00072 .00148 .00400 0 0 .00025 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Guildite |
|
Wan C, Ghose S, Rossman G R |
|
American Mineralogist 63 (1978) 478-483 |
|
Guildite, a layer structure with a ferric hydroxy-sulphate chain and its optical |
|
absorption spectra |
|
Note: OW2 y-coordinate changed in order to reproduce OW2 bond lengths |
|
_database_code_amcsd 0000661 |
|
9.786 7.134 7.263 90 105.28 90 P2_1/m |
|
atom x y z Biso |
|
Fe 0 0 0 .78 |
|
Cu .3497 .25 .6224 1.25 |
|
S1 .0180 .25 .6362 .71 |
|
S2 .7056 .25 .8828 .74 |
|
H1 .035 .25 .229 5.12 |
|
H2 .738 .061 .443 3.50 |
|
H3 .445 .25 .902 3.50 |
|
O1 .1172 .25 .5163 1.15 |
|
O2 .0489 .0812 .7612 1.27 |
|
O3 .8727 .25 .5223 1.33 |
|
O4 .7944 .0798 .8903 1.28 |
|
O5 .5967 .25 .7028 1.21 |
|
O6 .6436 .25 .4330 1.82 |
|
Oh .0487 .25 .1148 .77 |
|
OW1 .3731 .25 .3548 5.12 |
|
OW2 .6498 .4765 .3773 4.10 |
|
OW3 .3549 .25 .9039 3.40 |
|
|
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|
| |
|
Inesite |
|
Wan C, Ghose S |
|
American Mineralogist 63 (1978) 563-571 |
|
Inesite, a hydrated calcium manganese silicate with five-tetrahedral-repeat |
|
double chains |
|
_database_code_amcsd 0000669 |
|
8.889 9.247 11.975 88.15 132.07 96.64 P-1 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .38823 .26154 .10164 .0205 .0120 .0075 .0042 .0073 .0007 |
|
Mn1 0 0 0 .0111 .0139 .0084 .0013 .0066 .0007 |
|
Mn2 .09978 .07665 .77404 .0093 .0096 .0083 .0016 .0066 .0006 |
|
Mn3 .20633 .11273 .55863 .0086 .0124 .0086 .0008 .0065 .0001 |
|
Mn4 .30756 .15973 .33874 .0087 .0218 .0085 .0000 .0066 .0003 |
|
Si1 .13271 .72738 .77309 .0076 .0077 .0065 .0009 .0056 .0004 |
|
Si2 .21219 .75524 .55699 .0083 .0090 .0081 .0012 .0066 .0005 |
|
Si3 .01735 .60119 .26428 .0109 .0080 .0087 .0004 .0079 .0004 |
|
Si4 .31748 .81419 .28134 .0069 .0103 .0071 .0011 .0052 .0012 |
|
Si5 .40405 .88778 .08109 .0069 .0097 .0060 .0013 .0049 .0005 |
|
O1 .6530 .2168 .0560 .0092 .0124 .0078 .0018 .0055 -.0006 |
|
O2 .9568 .4283 .2119 .0204 .0074 .0167 -.0014 .0156 -.0009 |
|
O3 .0265 .1558 .3087 .0084 .0107 .0106 .0028 .0069 .0018 |
|
O4 .7920 .3069 .3140 .0154 .0153 .0099 .0052 .0106 .0032 |
|
O5 .9267 .1140 .5295 .0102 .0110 .0103 .0020 .0076 .0017 |
|
O6 .8988 .3865 .5653 .0221 .0113 .0114 .0008 .0128 -.0003 |
|
O7 .5515 .2071 .3509 .0112 .0229 .0189 .0017 .0111 .0035 |
|
O8 .1636 .3038 .8471 .0116 .0127 .0144 .0036 .0079 .0006 |
|
O9 .7826 .3452 .7148 .0135 .0108 .0192 .0007 .0133 .0029 |
|
O10 .8280 .0630 .7639 .0098 .0126 .0121 .0027 .0080 .0011 |
|
O11 .6840 .2144 .8542 .0129 .0147 .0117 -.0005 .0103 .0008 |
|
O12 .4512 .1449 .5644 .0075 .0228 .0089 .0003 .0058 .0001 |
|
O13 .2728 .0236 .0080 .0123 .0127 .0105 .0043 .0081 .0019 |
|
O14 .3535 .0736 .7880 .0071 .0167 .0092 .0015 .0058 .0007 |
|
Oh .1332 .2161 .1074 .0133 .0167 .0137 .0043 .0098 .0021 |
|
OW1 .2640 .3600 .5957 .0222 .0174 .0287 .0031 .0100 -.0008 |
|
OW2 .5498 .4905 .8799 .1407 .0357 .0220 .0439 -.0072 -.0054 |
|
OW3 .4024 .4159 .4399 .478 .0234 .0232 .0315 .0102 .0153 .0132 |
|
H1 .025 .281 .064 4.0 |
|
H2 .127 .373 .528 4.0 |
|
H3 .315 .379 .544 4.0 |
|
H4 .640 .433 .950 4.0 |
|
H5 .483 .433 .788 4.0 |
|
H6 .553 .413 .527 .478 4.0 |
|
H7 .348 .466 .363 .478 4.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hilgardite-4M |
|
Ghose S, Wan C |
|
American Mineralogist 64 (1979) 187-195 |
|
Hilgardite, Ca2[B5O9]Cl*H2O: a piezoelectric zeolite-type pentaborate |
|
_database_code_amcsd 0000696 |
|
11.438 11.318 6.318 90 90.06 90 Aa |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 0 .25023 0 .0107 .0116 .0073 .0005 .0002 -.0007 |
|
Ca2 .27346 .47081 .84144 .0101 .0092 .0061 .0011 .0002 .0012 |
|
Cl .02385 .49169 .90054 .0122 .0123 .0202 .0000 -.0017 -.0013 |
|
B1 .2604 .1951 .6460 .0660 .0059 .0052 -.0001 .0002 .0008 |
|
B2 .2710 .0280 .8833 .0091 .0060 .0067 -.0004 -.0003 .0000 |
|
B3 .2252 .3065 .3208 .0056 .0056 .0051 .0008 -.0002 .0006 |
|
B4 .3361 .2296 .0083 .0061 .0060 .0047 -.0001 -.0001 .0004 |
|
B5 .0602 .2573 .5415 .0051 .0084 .0071 .0007 -.0002 -.0005 |
|
O1 .2668 .0652 .6779 .0160 .0055 .0061 -.0007 -.0002 .0009 |
|
O2 .3458 .2565 .7813 .0069 .0076 .0047 -.0015 -.0012 .0002 |
|
O3 .1411 .2367 .6981 .0052 .0139 .0069 .0022 -.0004 .0007 |
|
O4 .2894 .2121 .4268 .0086 .0070 .0042 .0024 .0002 .0009 |
|
O5 .2953 .1055 .0429 .0167 .0057 .0062 -.0025 -.0007 -.0001 |
|
O6 .4494 .2436 .1134 .0048 .0164 .0069 -.0021 -.0003 -.0001 |
|
O7 .2528 .3138 .0991 .0089 .0084 .0047 .0028 .0012 .0005 |
|
O8 .2479 .4161 .4462 .0168 .0054 .0071 -.0027 -.0003 -.0001 |
|
O9 .0949 .2834 .3389 .0058 .0132 .0067 -.0005 -.0004 .0026 |
|
OW .0101 .0492 .9092 .0283 .0132 .0238 .0025 .0044 .0036 |
|
H1 .034 .026 .789 4.2 |
|
H2 .041 .495 .521 10.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 25 C |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000715 |
|
8.161 12.875 7.110 93.53 116.46 90.24 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2737 .0075 .1332 .0072 .0182 .0425 .0016 .0011 -.0207 |
|
Si1o .0090 .1649 .2147 .75 .0043 .0014 .0048 -.0004 .0021 .0001 |
|
Al1o .0090 .1649 .2147 .25 .0043 .0014 .0048 -.0004 .0021 .0001 |
|
Si1m .0048 .8146 .2289 .75 .0041 .0015 .0047 .0004 .0020 .0003 |
|
Al1m .0048 .8146 .2289 .25 .0041 .0015 .0047 .0004 .0020 .0003 |
|
Si2o .6904 .1080 .3202 .75 .0038 .0012 .0059 -.0001 .0018 .0002 |
|
Al2o .6904 .1080 .3202 .25 .0038 .0012 .0059 -.0001 .0018 .0002 |
|
Si2m .6849 .8776 .3537 .75 .0039 .0011 .0059 .0001 .0019 .0003 |
|
Al2m .6849 .8776 .3537 .25 .0039 .0011 .0059 .0001 .0019 .0003 |
|
Oa1 .0053 .1348 .9844 .0107 .0025 .0085 .0002 .0055 .0005 |
|
Oa2 .5917 .9908 .2787 .0056 .0017 .0102 -.0001 .0025 .0008 |
|
Obo .8214 .1086 .1991 .0078 .0025 .0132 -.0009 .0061 -.0004 |
|
Obm .8188 .8472 .2456 .0073 .0035 .0143 .0008 .0065 -.0002 |
|
Oco .0159 .2906 .2773 .0065 .0021 .0111 -.0003 .0036 -.0002 |
|
Ocm .0217 .6872 .2184 .0067 .0021 .0099 .0008 .0020 .0002 |
|
Odo .1962 .1122 .3879 .0070 .0022 .0078 .0006 .0018 .0006 |
|
Odm .1884 .8674 .4267 .0070 .0026 .0083 -.0004 .0007 -.0005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 500 C |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000716 |
|
8.208 12.934 7.134 92.65 116.25 90.12 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2759 .0033 .1375 .0147 .0215 .0589 .0014 .0057 -.0176 |
|
Si1o .0087 .1690 .2173 .75 .0077 .0026 .0081 -.0005 .0036 .0003 |
|
Al1o .0087 .1690 .2173 .25 .0077 .0026 .0081 -.0005 .0036 .0003 |
|
Si1m .0059 .8161 .2277 .75 .0077 .0026 .0079 .0010 .0036 .0006 |
|
Al1m .0059 .8161 .2277 .25 .0077 .0026 .0079 .0010 .0036 .0006 |
|
Si2o .6929 .1105 .3272 .75 .0068 .0021 .0100 .0000 .0029 .0004 |
|
Al2o .6929 .1105 .3272 .25 .0068 .0021 .0100 .0000 .0029 .0004 |
|
Si2m .6896 .8793 .3513 .75 .0070 .0021 .0104 .0004 .0034 .0006 |
|
Al2m .6896 .8793 .3513 .25 .0070 .0021 .0104 .0004 .0034 .0006 |
|
Oa1 .0042 .1372 .9887 .0194 .0047 .0130 .0006 .0091 .0010 |
|
Oa2 .5978 .9933 .2812 .0101 .0026 .0178 .0003 .0043 .0012 |
|
Obo .8218 .1166 .2058 .0134 .0054 .0226 -.0020 .0106 -.0003 |
|
Obm .8211 .8514 .2405 .0139 .0064 .0262 .0024 .0120 .0002 |
|
Oco .0199 .2946 .2715 .0120 .0033 .0204 -.0007 .0065 -.0005 |
|
Ocm .0228 .6896 .2292 .0120 .0033 .0190 .0014 .0039 .0009 |
|
Odo .1925 .1151 .3929 .0133 .0046 .0126 .0015 .0021 .0014 |
|
Odm .1886 .8695 .4203 .0135 .0051 .0129 -.0007 .0008 -.0008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 750 C |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000717 |
|
8.234 12.955 7.143 92 116.17 90.06 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2774 .0024 .1378 .0189 .0240 .0642 .0011 .0085 -.0133 |
|
Si1o .0087 .1718 .2191 .75 .0094 .0032 .0099 -.0007 .0044 .0002 |
|
Al1o .0087 .1718 .2191 .25 .0094 .0032 .0099 -.0007 .0044 .0002 |
|
Si1m .0065 .8173 .2266 .75 .0093 .0032 .0098 .0011 .0044 .0006 |
|
Al1m .0065 .8173 .2266 .25 .0093 .0032 .0098 .0011 .0044 .0006 |
|
Si2o .6941 .1121 .3316 .75 .0083 .0026 .0127 -.0002 .0037 .0004 |
|
Al2o .6941 .1121 .3316 .25 .0083 .0026 .0127 -.0002 .0037 .0004 |
|
Si2m .6920 .8804 .3491 .75 .0084 .0025 .0128 .0006 .0041 .0006 |
|
Al2m .6920 .8804 .3491 .25 .0084 .0025 .0128 .0006 .0041 .0006 |
|
Oa1 .0026 .1383 .9916 .0232 .0059 .0149 .0004 .0110 .0010 |
|
Oa2 .6013 .9949 .2823 .0115 .0031 .0210 .0002 .0046 .0010 |
|
Obo .8231 .1223 .2123 .0157 .0068 .0280 -.0023 .0126 .0003 |
|
Obm .8225 .8546 .2373 .0166 .0079 .0299 .0029 .0143 .0003 |
|
Oco .0220 .2972 .2667 .0139 .0040 .0255 -.0011 .0075 -.0008 |
|
Ocm .0233 .6909 .2365 .0139 .0039 .0239 .0016 .0050 .0011 |
|
Odo .1913 .1174 .3962 .0158 .0060 .0148 .0018 .0022 .0017 |
|
Odm .1885 .8710 .4160 .0160 .0063 .0153 -.0010 .0012 -.0007 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 980 C |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000718 |
|
8.259 12.975 7.151 90.8 116.1 90. C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2789 .0007 .1386 .0227 .0258 .0731 .0005 .0109 -.0055 |
|
Si1o .0082 .1757 .2217 .75 .0108 .0039 .0116 -.0008 .0051 .0001 |
|
Al1o .0082 .1757 .2217 .25 .0108 .0039 .0116 -.0008 .0051 .0001 |
|
Si1m .0074 .8199 .2245 .75 .0108 .0039 .0116 .0012 .0052 .0004 |
|
Al1m .0074 .8199 .2245 .25 .0108 .0039 .0116 .0012 .0052 .0004 |
|
Si2o .6952 .1146 .3382 .75 .0098 .0031 .0150 -.0003 .0045 .0002 |
|
Al2o .6952 .1146 .3382 .25 .0098 .0031 .0150 -.0003 .0045 .0002 |
|
Si2m .6944 .8824 .3448 .75 .0098 .0032 .0148 .0006 .0047 .0005 |
|
Al2m .6944 .8824 .3448 .25 .0098 .0032 .0148 .0006 .0047 .0005 |
|
Oa1 .0007 .1390 .9970 .0266 .0072 .0172 .0005 .0120 .0004 |
|
Oa2 .6051 .9982 .2843 .0134 .0036 .0243 .0002 .0046 .0005 |
|
Obo .8231 .1302 .2199 .0178 .0087 .0331 -.0029 .0146 -.0006 |
|
Obm .8233 .8608 .2293 .0182 .0093 .0339 .0034 .0155 -.0003 |
|
Oco .0243 .3012 .2596 .0161 .0046 .0294 -.0012 .0079 -.0008 |
|
Ocm .0248 .6943 .2477 .0160 .0046 .0294 .0018 .0067 .0010 |
|
Odo .1894 .1211 .4022 .0182 .0074 .0177 .0020 .0023 .0016 |
|
Odm .1881 .8741 .4095 .0188 .0074 .0179 -.0018 .0012 -.0016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 1040 C |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000719 |
|
8.270 12.978 7.154 90.22 116.05 89.96 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2794 1.000 .1378 .0243 .0267 .0718 -.0003 .0114 -.0009 |
|
Si1o .0081 .1776 .2239 .75 .0112 .0042 .0120 -.0009 .0054 -.0001 |
|
Al1o .0081 .1776 .2239 .25 .0112 .0042 .0120 -.0009 .0054 -.0001 |
|
Si1m .0078 .8212 .2236 .75 .0112 .0042 .0121 .0012 .0054 .0003 |
|
Al1m .0078 .8212 .2236 .25 .0112 .0042 .0121 .0012 .0054 .0003 |
|
Si2o .6955 .1158 .3409 .75 .0101 .0035 .0155 -.0003 .0046 .0000 |
|
Al2o .6955 .1158 .3409 .25 .0101 .0035 .0155 -.0003 .0046 .0000 |
|
Si2m .6953 .8834 .3427 .75 .0102 .0035 .0154 .0006 .0048 .0003 |
|
Al2m .6953 .8834 .3427 .25 .0102 .0035 .0154 .0006 .0048 .0003 |
|
Oa1 .9999 .1389 .9989 .0280 .0075 .0174 .0000 .0128 .0002 |
|
Oa2 .6061 .9996 .2844 .0138 .0040 .0257 .0002 .0052 .0003 |
|
Obo .8236 .1334 .2231 .0184 .0097 .0349 -.0030 .0154 -.0007 |
|
Obm .8237 .8641 .2261 .0186 .0096 .0343 .0036 .0158 .0001 |
|
Oco .0248 .3030 .2556 .0166 .0049 .0300 -.0017 .0073 -.0012 |
|
Ocm .0246 .6956 .2524 .0170 .0048 .0299 .0019 .0071 .0012 |
|
Odo .1887 .1226 .4044 .0193 .0078 .0183 .0018 .0022 .0017 |
|
Odm .1882 .8762 .4063 .0189 .0079 .0184 -.0018 .0017 -.0018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 980 C, sample = monalbite |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000720 |
|
8.274 12.991 7.144 90 116.13 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2789 0 .1378 .0244 .0261 .0775 0 .0112 0 |
|
Si1 .0081 .1784 .2233 .75 .0113 .0042 .0127 -.0011 .0053 -.0002 |
|
Al1 .0081 .1784 .2233 .25 .0113 .0042 .0127 -.0011 .0053 -.0002 |
|
Si2 .6959 .1163 .3420 .75 .0104 .0035 .0159 -.0005 .0047 -.0002 |
|
Al2 .6959 .1163 .3420 .25 .0104 .0035 .0159 -.0005 .0047 -.0002 |
|
Oa1 0 .1393 0 .0286 .0072 .0180 0 .0123 0 |
|
Oa2 .6063 0 .2835 .0142 .0038 .0262 0 .0052 0 |
|
Ob .8233 .1350 .2252 .0183 .0101 .0371 -.0036 .0163 .0002 |
|
Oc .0257 .3044 .2535 .0176 .0048 .0330 -.0019 .0085 -.0013 |
|
Od .1891 .1229 .4049 .0193 .0085 .0184 .0024 .0021 .0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Winter J K, Okamura F P, Ghose S |
|
American Mineralogist 64 (1979) 409-423 |
|
A high-temperature structural study of high albite, monalbite, and the |
|
analbite - monalbite phase transition |
|
T = 1060 deg C, sample = monalbite |
|
Note: this sample of feldspar is from Tiburon, Marin County, California, USA |
|
_database_code_amcsd 0000721 |
|
8.297 12.994 7.144 90 116.01 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2775 0 .1385 .0581 .0275 .0787 0 .0077 0 |
|
Si1 .0084 .1787 .2236 .75 .0219 .0042 .0148 -.0008 .0061 -.0002 |
|
Al1 .0084 .1787 .2236 .25 .0219 .0042 .0148 -.0008 .0061 -.0002 |
|
Si2 .6975 .1166 .3421 .75 .0194 .0034 .0195 -.0007 .0053 -.0003 |
|
Al2 .6975 .1166 .3421 .25 .0194 .0034 .0195 -.0007 .0053 -.0003 |
|
Oa1 0 .1411 0 .0305 .0076 .0218 0 .0180 0 |
|
Oa2 .6126 0 .2852 .0281 .0038 .0315 0 .0092 0 |
|
Ob .8227 .1366 .2246 .0235 .0098 .0423 -.0063 .0174 .0015 |
|
Oc .0294 .3049 .2537 .0362 .0049 .0348 -.0017 .0109 -.0012 |
|
Od .1873 .1233 .4044 .0256 .0085 .0231 .0018 .0028 .0023 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Agrellite |
|
Ghose S, Wan C |
|
American Mineralogist 64 (1979) 563-572 |
|
Agrellite, Na(Ca,RE)2Si4O10F: A layer structure with silicate tubes |
|
_database_code_amcsd 0000722 |
|
7.759 18.946 6.986 89.88 116.65 94.32 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .99796 .21554 .99620 .853 .0165 .0093 .0090 .0000 .0072 .0025 |
|
Eu1 .99796 .21554 .99620 .147 .0165 .0093 .0090 .0000 .0072 .0025 |
|
Ca2 .54176 .28461 .01966 .978 .0142 .0076 .0083 .0003 .0066 .0018 |
|
Eu2 .54176 .28461 .01966 .022 .0142 .0076 .0083 .0003 .0066 .0018 |
|
Ca3 .45521 .72007 .48010 .993 .0133 .0085 .0089 .0001 .0071 .0021 |
|
Eu3 .45521 .72007 .48010 .007 .0133 .0085 .0089 .0001 .0071 .0021 |
|
Ca4 .00155 .78166 .50022 .985 .0194 .0101 .0124 .0014 .0108 .0027 |
|
Eu4 .00155 .78166 .50022 .015 .0194 .0101 .0124 .0014 .0108 .0027 |
|
Na1 .23539 .99102 .86794 .0151 .0287 .0286 .0005 .0080 .0029 |
|
Na2 .26104 .50234 .13576 .0139 .0370 .0331 -.0003 .0074 .0040 |
|
Si1 .20870 .93103 .35569 .0106 .0069 .0076 .0008 .0051 .0027 |
|
Si2 .30739 .56807 .65542 .0105 .0070 .0083 .0012 .0054 .0028 |
|
Si3 .48573 .87795 .21377 .0108 .0082 .0063 -.0001 .0056 .0020 |
|
Si4 .02460 .61933 .79397 .0093 .0078 .0074 .0000 .0046 .0018 |
|
Si5 .16705 .08998 .33394 .0092 .0077 .0074 .0005 .0048 .0023 |
|
Si6 .67404 .59022 .34109 .0087 .0070 .0085 .0006 .0045 .0021 |
|
Si7 .48619 .87771 .77347 .0107 .0075 .0068 -.0-04 .0055 .0021 |
|
Si8 .02139 .61974 .23430 .0094 .0081 .0067 .0002 .0050 .0023 |
|
F1 .7607 .7610 .1268 .0170 .0243 .0423 -.0002 .0117 .0082 |
|
F2 .2353 .2451 .3595 .0180 .0223 .0356 -.0003 .0069 .0003 |
|
O1 .3453 .9351 .6138 .0167 .0117 .0079 .0008 .0032 .0029 |
|
O2 .1641 .5639 .3974 .0170 .0111 .0085 .0035 .0028 .0038 |
|
O3 .1028 .0048 .3023 .0143 .0077 .0122 .0019 .0076 .0029 |
|
O4 .5891 .5065 .2960 .0107 .0066 .0148 .0013 .0058 .0026 |
|
O5 .3483 .9352 .2356 .0182 .0115 .0153 .0024 .0135 .0024 |
|
O6 .1722 .5640 .7804 .0155 .0124 .0176 .0038 .0131 .0028 |
|
O7 .0620 .8634 .2822 .0163 .0109 .0141 -.0014 .0096 .0011 |
|
O8 .4543 .6355 .7256 .0136 .0098 .0106 -.0012 .0064 .0019 |
|
O9 .3938 .7990 .1901 .0192 .0087 .0078 -.0028 .0090 .0003 |
|
O10 .1102 .6991 .8169 .0126 .0091 .0176 .0000 .0058 .0034 |
|
O11 .5130 .9064 .0072 .0177 .0105 .0074 -.0015 .0082 .0021 |
|
O12 .9958 .5913 .0012 .0172 .0161 .0091 -.0005 .0084 .0003 |
|
O13 .7013 .8924 .4117 .0140 .0210 .0107 -.0008 .0033 -.0011 |
|
O14 .8136 .6001 .5964 .0143 .0179 .0096 .0006 .0020 -.0008 |
|
O15 .9743 .1295 .2368 .0114 .0113 .0130 .0045 .0060 .0061 |
|
O16 .4984 .6382 .2562 .0133 .0113 .0103 .0053 .0048 .0042 |
|
O17 .7019 .8922 .7911 .0153 .0215 .0147 .0004 .0108 .0045 |
|
O18 .8079 .6032 .2180 .0136 .0178 .0203 .0005 .0123 .0062 |
|
O19 .3947 .7986 .7067 .0193 .0077 .0119 .0002 .0092 .0012 |
|
O20 .1082 .6993 .2962 .0128 .0080 .0143 -.0024 .0060 .0012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 25 deg C |
|
_database_code_amcsd 0000723 |
|
7.4883 7.6808 5.7774 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 0.0009 0.0019 0.0041 -.0001 .0000 -.0001 |
|
Al2 .1417 .3449 .25 0.0012 0.0024 0.0045 -.0001 0 0 |
|
Si .1533 .3402 .75 0.0008 0.0019 0.0045 -.0002 0 0 |
|
O1 .3605 .4094 .75 0.0012 0.0027 0.0055 -.0005 0 0 |
|
O2 .3569 .4341 .25 0.0012 0.0033 0.0047 -.0004 0 0 |
|
O3 .4763 .0015 .75 0.0030 0.0033 0.0089 -.0016 0 0 |
|
O4 .1252 .2230 .5145 0.0022 0.0025 0.0044 -.0005 .0000 .0000 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 400 deg C |
|
_database_code_amcsd 0000724 |
|
7.4932 7.7035 5.7872 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 0.0024 0.0036 0.0061 -.0001 -.0002 -.0001 |
|
Al2 .1415 .3455 .25 0.0026 0.0038 0.0067 -.0001 0 0 |
|
Si .1528 .3407 .75 0.0024 0.0032 0.0062 -.0004 0 0 |
|
O1 .3598 .4099 .75 0.0024 0.0051 0.0081 -.0010 0 0 |
|
O2 .3567 .4351 .25 0.0027 0.0053 0.0076 -.0012 0 0 |
|
O3 .4771 .0012 .75 0.0068 0.0070 0.0154 -.0036 0 0 |
|
O4 .1249 .2241 .5146 0.0051 0.0039 0.0065 -.0012 -.0002 -.0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 600 deg C |
|
_database_code_amcsd 0000725 |
|
7.4967 7.7136 5.7921 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 0.0031 0.0043 0.0068 .0000 -.0001 -.0001 |
|
Al2 .1414 .3459 .25 0.0034 0.0045 0.0074 -.0002 0 0 |
|
Si .1525 .3408 .75 0.0030 0.0040 0.0067 -.0005 0 0 |
|
O1 .3597 .4100 .75 0.0033 0.0063 0.0084 -.0016 0 0 |
|
O2 .3568 .4349 .25 0.0033 0.0062 0.0086 -.0012 0 0 |
|
O3 .4771 .0013 .75 0.0081 0.0080 0.0183 -.0047 0 0 |
|
O4 .1247 .2245 .5142 0.0061 0.0048 0.0073 -.0016 -.0003 .0000 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 800 deg C |
|
_database_code_amcsd 0000726 |
|
7.4998 7.7255 5.7978 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 0.0040 0.0053 0.0079 .0000 -.0002 -.0001 |
|
Al2 .1412 .3461 .25 0.0043 0.0054 0.0085 -.0003 0 0 |
|
Si .1523 .3410 .75 0.0037 0.0047 0.0080 -.0006 0 0 |
|
O1 .3594 .4100 .75 0.0040 0.0072 0.0107 -.0019 0 0 |
|
O2 .3570 .4352 .25 0.0040 0.0073 0.0100 -.0017 0 0 |
|
O3 .4777 .0005 .75 0.0103 0.0099 0.0215 -.0057 0 0 |
|
O4 .1247 .2250 .5145 0.0078 0.0056 0.0083 -.0019 -.0004 -.0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sillimanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 1000 deg C |
|
_database_code_amcsd 0000727 |
|
7.503 7.739 5.804 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 0.0050 0.0062 0.0090 .0000 -.0002 -.0002 |
|
Al2 .1410 .3463 .25 0.0052 0.0065 0.0096 -.0003 0 0 |
|
Si .1520 .3413 .75 0.0044 0.0057 0.0088 -.0007 0 0 |
|
O1 .3596 .4106 .75 0.0052 0.0083 0.0117 -.0024 0 0 |
|
O2 .3566 .4363 .25 0.0051 0.0095 0.0102 -.0021 0 0 |
|
O3 .4783 .0006 .75 0.0129 0.0112 0.0259 -.0072 0 0 |
|
O4 .1248 .2249 .5142 0.0091 0.0062 0.0094 -.0022 -.0006 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 25 deg C |
|
_database_code_amcsd 0000728 |
|
7.7980 7.9031 5.5566 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2419 0.0021 0.0029 0.0023 0.0005 0 0 |
|
Al2 .3705 .1391 .5 0.0009 0.0026 0.0028 0 0 0 |
|
Si .2460 .2520 0 0.0007 0.0024 0.0025 0 0 0 |
|
Oa .4246 .3629 0 0.0011 0.0031 0.0031 -.0006 0 0 |
|
Ob .1030 .4003 0 0.0010 0.0027 0.0086 0.0002 0 0 |
|
Oc .4233 .3629 .5 0.0018 0.0028 0.0030 -.0003 0 0 |
|
Od .2305 .1339 .2394 0.0016 0.0032 0.0030 -.0004 -.0004 .0005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 400 deg C |
|
_database_code_amcsd 0000729 |
|
7.8355 7.9289 5.5611 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2419 0.0052 0.0046 0.0040 0.0015 0 0 |
|
Al2 .3713 .1396 .5 0.0021 0.0037 0.0054 -.0001 0 0 |
|
Si .2461 .2534 0 0.0020 0.0033 0.0046 .0000 0 0 |
|
Oa .4239 .3641 0 0.0026 0.0045 0.0057 -.0009 0 0 |
|
Ob .1032 .4004 0 0.0023 0.0039 0.0163 0.0002 0 0 |
|
Oc .4243 .3629 .5 0.0040 0.0038 0.0055 -.0006 0 0 |
|
Od .2320 .1356 .2392 0.0038 0.0052 0.0058 -.0008 -.0011 .0011 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 600 deg C |
|
_database_code_amcsd 0000730 |
|
7.8556 7.9424 5.5642 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2419 0.0069 0.0056 0.0049 0.0021 0 0 |
|
Al2 .3718 .1398 .5 0.0027 0.0045 0.0065 -.0002 0 0 |
|
Si .2462 .2541 0 0.0026 0.0039 0.0057 0.0001 0 0 |
|
Oa .4236 .3646 0 0.0035 0.0055 0.0067 -.0012 0 0 |
|
Ob .1031 .4008 0 0.0032 0.0044 0.0215 0.0004 0 0 |
|
Oc .4249 .3630 .5 0.0048 0.0045 0.0070 -.0009 0 0 |
|
Od .2329 .1364 .2392 0.0049 0.0063 0.0072 -.0011 -.0015 0.0014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 800 deg C |
|
_database_code_amcsd 0000731 |
|
7.8759 7.9567 5.5664 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .242 0.0086 0.0067 0.0059 0.0027 0 0 |
|
Al2 .3721 .1401 .500 0.0033 0.0050 0.0079 -.0001 0 0 |
|
Si .2463 .2547 0 0.0033 0.0043 0.0068 0.0001 0 0 |
|
Oa .4231 .3650 0 0.0041 0.0068 0.0077 -.0015 0 0 |
|
Ob .1034 .4009 0 0.0032 0.0047 0.0257 0.0004 0 0 |
|
Oc .4256 .3631 .500 0.0061 0.0050 0.0081 -.0010 0 0 |
|
Od .2335 .1371 .239 0.0060 0.0071 0.0086 -.0012 -.0017 0.0018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 1000 deg C |
|
_database_code_amcsd 0000732 |
|
7.8976 7.9735 5.5695 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2418 0.0107 0.0077 0.0070 0.0036 0 0 |
|
Al2 .3724 .1404 .5 0.0042 0.0059 0.0090 0.0001 0 0 |
|
Si .2461 .2551 0 0.0042 0.0049 0.0080 .0000 0 0 |
|
Oa .4224 .3661 0 0.0055 0.0074 0.0093 -.0019 0 0 |
|
Ob .1033 .4006 0 0.0041 0.0053 0.0306 0.0006 0 0 |
|
Oc .4259 .3629 .5 0.0073 0.0058 0.0098 -.0014 0 0 |
|
Od .2345 .1379 .2387 0.0072 0.0081 0.0102 -.0018 -.0023 .0020 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kyanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 25 deg C |
|
_database_code_amcsd 0000733 |
|
7.1262 7.8520 5.5724 89.99 101.11 106.03 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 .3254 .7040 .4582 0.0013 0.0020 0.0043 0.0007 -.0005 0.0001 |
|
Al2 .2974 .6989 .9505 0.0019 0.0016 0.0045 0.0009 -.0005 -.0003 |
|
Al3 .0998 .3862 .6403 0.0017 0.0015 0.0050 0.0008 -.0004 0.0000 |
|
Al4 .1120 .9175 .1649 0.0018 0.0015 0.0050 0.0008 -.0004 0.0002 |
|
Si1 .2962 .0649 .7066 0.0012 0.0013 0.0044 0.0007 -.0004 0.0000 |
|
Si2 .2910 .3317 .1892 0.0011 0.0014 0.0040 0.0007 -.0007 -.0001 |
|
O1 .1095 .1468 .1288 0.0022 0.0017 0.0060 0.0007 -.0007 -.0002 |
|
O2 .1230 .6856 .1812 0.0018 0.0018 0.0044 0.0006 -.0006 0.0001 |
|
O3 .2747 .4545 .9547 0.0024 0.0020 0.0051 0.0008 -.0005 0.0001 |
|
O4 .2831 .9354 .9353 0.0026 0.0017 0.0054 0.0010 0.0001 0.0005 |
|
O5 .1084 .1520 .6669 0.0025 0.0019 0.0051 0.0011 0.0000 0.0006 |
|
O6 .1219 .6307 .6389 0.0019 0.0019 0.0048 0.0007 -.0009 -.0005 |
|
O7 .2822 .4453 .4288 0.0027 0.0019 0.0054 0.0009 -.0002 -.0002 |
|
O8 .2915 .9467 .4659 0.0026 0.0023 0.0047 0.0013 -.0003 -.0002 |
|
O9 .5008 .2749 .2440 0.0023 0.0022 0.0051 0.0013 -.0005 0.0001 |
|
O10 .5015 .2312 .7553 0.0020 0.0020 0.0055 0.0006 -.0004 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kyanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 400 deg C |
|
_database_code_amcsd 0000734 |
|
7.1423 7.8724 5.5968 89.94 101.18 105.99 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 .3259 .7041 .4584 0.0028 0.0041 0.0062 0.0011 -.0003 0.0005 |
|
Al2 .2976 .6990 .9505 0.0040 0.0030 0.0063 0.0016 -.0002 -.0002 |
|
Al3 .1000 .3859 .6403 0.0036 0.0026 0.0081 0.0013 0.0001 0.0005 |
|
Al4 .1127 .9181 .1655 0.0037 0.0027 0.0079 0.0016 0.0000 0.0007 |
|
Si1 .2961 .0651 .7068 0.0023 0.0023 0.0065 0.0010 -.0002 -.0001 |
|
Si2 .2909 .3315 .1892 0.0025 0.0023 0.0060 0.0011 -.0006 -.0002 |
|
O1 .1100 .1466 .1292 0.0039 0.0028 0.0094 0.0008 -.0008 0.0001 |
|
O2 .1237 .6862 .1819 0.0035 0.0030 0.0068 0.0013 -.0002 0.0003 |
|
O3 .2745 .4546 .9557 0.0048 0.0033 0.0080 0.0015 -.0006 0.0010 |
|
O4 .2828 .9353 .9345 0.0048 0.0033 0.0086 0.0019 0.0008 0.0016 |
|
O5 .1090 .1523 .6673 0.0041 0.0036 0.0088 0.0022 0.0006 0.0008 |
|
O6 .1227 .6300 .6388 0.0034 0.0031 0.0067 0.0014 -.0004 -.0002 |
|
O7 .2819 .4443 .4281 0.0047 0.0037 0.0084 0.0017 0.0008 .0000 |
|
O8 .2915 .9479 .4665 0.0046 0.0040 0.0072 0.0019 -.0005 -.0008 |
|
O9 .5004 .2755 .2445 0.0042 0.0043 0.0075 0.0023 -.0001 0.0005 |
|
O10 .5014 .2305 .7551 0.0040 0.0034 0.0081 0.0007 0.0004 0.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kyanite |
|
Winter J K, Ghose S |
|
American Mineralogist 64 (1979) 573-586 |
|
Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 |
|
polymorphs |
|
T = 600 deg C |
|
_database_code_amcsd 0000735 |
|
7.1582 7.8821 5.6089 89.90 101.21 105.98 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 .3263 .7042 .4586 0.0040 0.0055 0.0084 0.0018 -.0005 0.0008 |
|
Al2 .2978 .6990 .9507 0.0055 0.0040 0.0087 0.0022 -.0003 -.0001 |
|
Al3 .1001 .3858 .6405 0.0048 0.0035 0.0110 0.0019 0.0002 0.0006 |
|
Al4 .1131 .9185 .1659 0.0051 0.0036 0.0105 0.0024 0.0001 0.0010 |
|
Si1 .2961 .0650 .7068 0.0033 0.0030 0.0086 0.0016 -.0002 0.0001 |
|
Si2 .2908 .3314 .1893 0.0035 0.0030 0.0081 0.0017 -.0007 -.0001 |
|
O1 .1101 .1469 .1291 0.0049 0.0034 0.0129 0.0013 -.0009 0.0002 |
|
O2 .1239 .6868 .1817 0.0047 0.0037 0.0089 0.0018 -.0004 0.0003 |
|
O3 .2744 .4542 .9560 0.0063 0.0041 0.0100 0.0020 -.0005 0.0006 |
|
O4 .2830 .9358 .9341 0.0065 0.0040 0.0111 0.0024 0.0014 0.0015 |
|
O5 .1090 .1524 .6673 0.0052 0.0041 0.0123 0.0028 0.0007 0.0010 |
|
O6 .1229 .6300 .6396 0.0046 0.0041 0.0090 0.0017 -.0004 0.0000 |
|
O7 .2814 .4438 .4280 0.0062 0.0046 0.0113 0.0021 0.0013 -.0006 |
|
O8 .2916 .9483 .4670 0.0064 0.0052 0.0092 0.0026 -.0004 -.0011 |
|
O9 .5004 .2755 .2443 0.0050 0.0054 0.0099 0.0029 -.0001 0.0005 |
|
O10 .5011 .2303 .7550 0.0047 0.0044 0.0108 0.0010 0.0000 0.0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hyalotekite |
|
Moore P B, Araki T, Ghose S |
|
American Mineralogist 67 (1982) 1012-1020 |
|
Hyalotekite, a complex lead borosilicate: Its crystal structure and the |
|
lone-pair effect of Pb(II) |
|
_database_code_amcsd 0000880 |
|
11.310 10.955 10.317 90.43 90.02 90.16 I-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .1543 .1726 .0043 .290 0.0039 0.0124 0.0089 -.0086 -.0012 -.0023 |
|
Ba1 .1878 .1924 .0109 .710 0.0467 0.0257 0.0123 0.0182 0.0054 0.0032 |
|
Pb2 .8460 .1719 .0046 .291 0.0122 0.0115 0.0100 0.0108 0.0006 -.0017 |
|
Ba2 .8097 .1927 .0105 .709 0.0401 0.0232 0.0129 -.0116 -.0067 0.0024 |
|
Ca1 .9996 .0031 .2289 0.0095 0.0069 0.0094 0.0011 -.0003 0.0007 |
|
Si1 .3172 .4995 .0001 .810 0.0100 0.0156 0.0099 0.0011 -.0010 -.0016 |
|
Be .3172 .4995 .0001 .190 0.0100 0.0156 0.0099 0.0011 -.0010 -.0016 |
|
Si2 .1936 .5267 .2482 0.0085 0.0108 0.0145 0.0009 -.0002 -.0004 |
|
Si3 .8061 .5274 .2480 0.0100 0.0098 0.0141 0.0017 0.0000 -.0005 |
|
Si4 .9994 .3222 .2626 0.0128 0.0086 0.0124 0.0002 -.0011 -.0006 |
|
Si5 .0002 .7224 .2825 0.0122 0.0082 0.0104 0.0010 -.0005 -.0005 |
|
B .4999 .3367 .0305 0.0203 0.0115 0.0101 0.0020 0.0010 0.0008 |
|
O1 .8845 .6385 .3068 0.0259 0.0205 0.0192 -.0093 -.0009 -.0037 |
|
O2 .8833 .4043 .2314 0.0283 0.0249 0.0365 0.0098 -.0015 -.0081 |
|
O3 .1159 .4031 .2325 0.0309 0.0214 0.0363 -.0114 0.0058 -.0042 |
|
O4 .1158 .6385 .3062 0.0236 0.0193 0.0192 0.0115 -.0015 -.0025 |
|
O5 .2328 .5685 .1035 0.0187 0.0152 0.0158 0.0043 0.0004 0.0026 |
|
O6 .7666 .5700 .1031 0.0197 0.0172 0.0178 -.0041 -.0028 0.0008 |
|
O7 .6078 .4054 .0791 0.0207 0.0179 0.0129 0.0007 -.0009 -.0008 |
|
O8 .3935 .4044 .0796 0.0204 0.0192 0.0091 0.0022 0.0002 -.0009 |
|
O9 .5020 .2126 .0868 0.0546 0.0164 0.0143 -.0017 -.0012 0.0004 |
|
O10 .4994 .6660 .1133 0.0178 0.0071 0.0177 0.0009 -.0004 -.0014 |
|
O11 .0007 .7836 .1428 0.0226 0.0165 0.0133 -.0002 -.0018 0.0016 |
|
O12 .9988 .2082 .1657 0.0168 0.0121 0.0109 0.0019 -.0004 -.0006 |
|
O13 .3020 .5075 .3424 0.0095 0.0204 0.0174 0.0028 0.0004 0.0011 |
|
O14 .6973 .5083 .3422 0.0156 0.0202 0.0153 -.0041 0.0013 0.0011 |
|
F 0 0 0 0.0267 0.0266 0.0152 0.0026 0.0022 0.0003 |
|
|
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View JMOL 3-D Structure
|
| |
|
Hilgardite-3A |
|
Wan C, Ghose S |
|
American Mineralogist 68 (1983) 604-613 |
|
Parahilgardite, Ca6[B5O9]3Cl3*3H2O: a triclinic piezoelectric |
|
zeolite-type pentaborate |
|
_database_code_amcsd 0000901 |
|
17.495 6.487 6.313 60.77 79.56 83.96 P1 |
|
atom x y z Biso |
|
Ca1 0 0 0 0.81 |
|
Ca2 .18463 .56531 .96931 0.81 |
|
Ca3 .33334 .00002 .33482 0.86 |
|
Ca4 .51576 .43129 .86912 0.77 |
|
Ca5 .66644 .98093 .67773 0.83 |
|
Ca6 .84599 .52972 .65317 0.86 |
|
Cl1 .02582 .52911 .11807 1.24 |
|
Cl2 .35067 .48145 .98505 1.19 |
|
Cl3 .68142 .49631 .81316 1.13 |
|
B1 .0405 .0022 .5211 0.61 |
|
B2 .1506 .8968 .2989 0.48 |
|
B3 .1743 .1188 .5017 0.53 |
|
B4 .2246 .0452 .8756 0.50 |
|
B5 .1820 .4510 .5692 0.63 |
|
B6 .3739 .0113 .8501 0.59 |
|
B7 .4838 .1049 .5276 0.51 |
|
B8 .5074 .8812 .9527 0.54 |
|
B9 .5577 .9458 .2570 0.42 |
|
B10 .5139 .5458 .3556 0.59 |
|
B11 .7071 .9615 .2081 0.57 |
|
B12 .8178 .8571 .9856 0.53 |
|
B13 .8399 .0793 .1890 0.53 |
|
B14 .8905 .0108 .5597 0.48 |
|
B15 .8459 .4128 .2559 0.65 |
|
O1 .0939 .0491 .6294 0.82 |
|
O2 .9667 .9929 .6355 0.89 |
|
O3 .0643 .9485 .3344 0.90 |
|
O4 .1643 .6742 .5304 0.90 |
|
O5 .1698 .8790 .0782 0.63 |
|
O6 .1938 .0804 .2928 0.63 |
|
O7 .1810 .3785 .4005 0.80 |
|
O8 .2304 .9903 .6739 0.59 |
|
O9 .1971 .2945 .8002 0.79 |
|
O10 .3002 .0133 .9585 0.86 |
|
O11 .4280 .9680 .0024 0.77 |
|
O12 .3972 .0630 .6094 0.71 |
|
O13 .5266 .9151 .7072 0.58 |
|
O14 .5027 .1199 .2894 0.61 |
|
O15 .4983 .3237 .5374 0.78 |
|
O16 .5641 .0003 .0002 0.56 |
|
O17 .5116 .6203 .1134 0.75 |
|
O18 .6331 .9677 .3137 0.86 |
|
O19 .5301 .7001 .4295 0.79 |
|
O20 .7608 .9967 .3225 0.80 |
|
O21 .7307 .9087 .0199 0.86 |
|
O22 .8324 .6387 .2141 0.82 |
|
O23 .8376 .8386 .7649 0.64 |
|
O24 .8595 .0452 .9769 0.62 |
|
O25 .8428 .3400 .0883 0.78 |
|
O26 .8975 .9576 .3562 0.56 |
|
O27 .8595 .2559 .4884 0.77 |
|
OW1 -.0138 .4338 .6971 1.81 |
|
OW2 .3392 .5966 .4420 1.61 |
|
OW3 .6725 .3833 .3809 1.73 |
|
H1 .008 .460 .527 5.49 |
|
H2 .001 .501 .798 4.14 |
|
H3 .330 .575 .302 6.15 |
|
H4 .355 .485 .597 5.01 |
|
H5 .679 .409 .214 4.24 |
|
H6 .680 .489 .455 5.08 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
12 kbar continuous-scan |
|
_database_code_amcsd 0000938 |
|
7.7599 7.8735 5.544 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2414 0.0031 0.0020 0.0058 0.0004 0 0 |
|
Al2 .3593 .1390 .5 0.0022 0.0019 0.0054 0.0001 0 0 |
|
Si .2461 .2515 0 0.0019 0.0020 0.0041 0.0002 0 0 |
|
OA .4222 .3631 .5 0.0034 0.0016 0.0059 -.0001 0 0 |
|
OB .4247 .3621 0 0.0030 0.0022 0.0060 -.0005 0 0 |
|
OC .1034 .4004 0 0.0018 0.0027 0.0059 0.0001 0 0 |
|
OD .2298 .1337 .2389 0.0024 0.0032 0.0036 -.0005 -.0001 0.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
12 kbar step-scan |
|
_database_code_amcsd 0000939 |
|
7.760 7.873 5.544 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2416 0.0026 0.0017 0.0035 0.0004 0 0 |
|
Al2 .3702 .1391 .5 0.0014 0.0015 0.0046 -.0003 0 0 |
|
Si .2459 .2514 0 0.0015 0.0012 0.0041 -.0002 0 0 |
|
OA .4221 .3634 .5 0.0024 0.0021 0.0009 -.0003 0 0 |
|
OB .4249 .3623 0 0.0026 0.0020 0.0026 0.0007 0 0 |
|
OC .1031 .4000 0 0.0015 0.0013 0.0066 -.0003 0 0 |
|
OD .2303 .1327 .2389 0.0025 0.0018 0.0045 0.0000 -.0007 .0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
25 kbar step-scan |
|
_database_code_amcsd 0000940 |
|
7.7382 7.8571 5.5338 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2419 0.0036 0.0026 0.0007 0.0009 0 0 |
|
Al2 .3702 .1386 .5 0.0022 0.0020 0.0052 -.0003 0 0 |
|
Si .2460 .2505 0 0.0019 0.0019 0.0047 0 0 0 |
|
OA .4220 .3632 .5 0.0025 0.0027 0.0066 0.0004 0 0 |
|
OB .4260 .3608 0 0.0025 0.0035 0.0017 -.0009 0 0 |
|
OC .1031 .3999 0 0.0036 0.0025 0.0068 -.0012 0 0 |
|
OD .2303 .1324 .2387 0.0030 0.0030 0.0017 -.0004 -.0003 .0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andalusite |
|
Ralph R L, Finger L W, Hazen R M, Ghose S |
|
American Mineralogist 69 (1984) 513-519 |
|
Compressibility and crystal structure of andalusite at high pressure |
|
37 kbar continuous scan |
|
_database_code_amcsd 0000941 |
|
7.7049 7.8375 5.5262 90 90 90 Pnnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 .2414 0.0029 0.0018 0.0013 0.0001 0 0 |
|
Al2 .3699 .1387 .5 0.0016 0.0020 0.0022 0.0004 0 0 |
|
Si .2467 .25 0 0.0012 0.0015 0.0050 0.0001 0 0 |
|
OA .4203 .3639 .5 0.0024 0.0019 0.0027 -.0011 0 0 |
|
OB .4269 .3598 0 0.0027 0.0021 0.0037 -.0002 0 0 |
|
OC .1034 .4008 0 0.0021 0.0010 0.0065 0.0001 0 0 |
|
OD .2296 .1308 .2399 0.0024 0.0020 0.0033 -.0003 -.0010 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Sen Gupta P K, Schlemper E O |
|
American Mineralogist 70 (1985) 1248-1252 |
|
Electron ordering in ilvaite, a mixed-valence iron |
|
silicate: crystal structure refinement at 138 K |
|
Sample: T = 138 K |
|
_database_code_amcsd 0001003 |
|
13.008 8.784 5.836 90 90.21 90 P2_1/a |
|
atom x y z Biso |
|
Fe1Ao .89001 .05004 .00852 .320 |
|
Fe2Am .88996 .05218 .49051 .307 |
|
Fe3B .94134 .74089 .24923 .307 |
|
Ca .81261 .37020 .75256 .316 |
|
Si1 .95954 .36916 .2492 .233 |
|
Si2 .67914 .22764 .2518 .231 |
|
O1 .0090 .0294 .7379 .51 |
|
O2o .9369 .2722 .0159 .35 |
|
O2m .9354 .2728 .4829 .34 |
|
O3 .7774 .1102 .2553 .33 |
|
O4o .6706 .3289 .0179 .37 |
|
O4m .6703 .3318 .4830 .36 |
|
O5 .5848 .1008 .2524 .33 |
|
O6 .6018 .0264 .7519 .43 |
|
O7 .7980 .1096 .7441 .36 |
|
H .741 .098 .743 3.2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Monteregianite-(Y) |
|
Ghose S, Sen Gupta P K, Campana C F |
|
American Mineralogist 72 (1987) 365-374 |
|
Symmetry and crystal structure of monteregianite, Na4K2Y2Si16O38.10H2O, a |
|
double-sheet silicate with zeolitic properties |
|
Note: Several bond lengths cannot be reproduced with this data, but the authors |
|
no longer have the original data, so they cannot check |
|
_database_code_amcsd 0001072 |
|
9.512 23.956 9.617 90 93.85 90 P2_1/n |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .0685 .2488 .5702 .62 .0558 .0257 .0458 .0074 .0148 .0045 |
|
K2 .541 .2478 .047 .38 .0387 .0316 .0380 -.0104 .0122 -.0062 |
|
Na1 .3713 .4991 .6312 .95 .0167 .0219 .0158 -.0019 .0036 -.0046 |
|
Na2A .5 .5 0 .47 .0111 .0257 .0186 .0038 .0083 .0032 |
|
Na2B 0 .5 .5 .45 .0109 .0224 .0193 .0004 .0066 .0007 |
|
YCe -.25645 .49845 .74445 .0022 .0053 .0057 -.0001 .0017 -.0002 |
|
Si1 -.2661 .18159 .7344 .0051 .0083 .0083 .0006 .0019 .0000 |
|
Si2A -.4972 .38752 .2288 .0035 .0108 .0082 -.0005 .0035 .0000 |
|
Si2B .2275 .38831 -.4931 .0037 .0118 .0084 -.0003 .0045 -.0007 |
|
Si3 -.4548 .38870 .5524 .0030 .0120 .0082 .0006 .0008 -.0009 |
|
Si4 -.2553 .31464 .7465 .0044 .0092 .0067 -.0001 .0009 -.0008 |
|
Si5A .2269 .11133 -.4953 .0044 .0125 .0077 -.0009 .0032 -.0003 |
|
Si5B .4979 .11160 .2246 .0047 .0125 .0078 -.0007 .0034 .0005 |
|
Si6 -.4521 .10614 .5519 .0046 .0133 .0070 -.0001 .0009 .0003 |
|
O1 -.2588 .2481 .7358 .0165 .0084 .0207 -.0036 .0000 -.0015 |
|
O2A -.6183 .3414 .1882 .0075 .0204 .0186 -.0060 .0061 -.0050 |
|
O2B .2029 .3384 -.6097 .0262 .0219 .0144 -.0063 .0093 -.0071 |
|
O3 -.3907 .1646 .6230 .0108 .0200 .0247 .0001 -.0075 -.0063 |
|
O4A .1264 .1277 -.3711 .0072 .0185 .0112 -.0009 .0084 -.0030 |
|
O4B -.3769 .1272 .1274 .0098 .0162 .0118 -.0036 .0054 -.0008 |
|
O5A -.4349 .3718 .3891 .0215 .0222 .0068 .0062 .0021 -.0021 |
|
O5B .3827 .3798 -.4176 .0039 .0362 .0219 -.0019 .0015 .0083 |
|
O6A .4517 .4501 .2176 .0097 .0161 .0203 .0034 .0029 .0016 |
|
O6B .2110 .4491 .4465 .0175 .0166 .0190 .0038 .0067 .0054 |
|
O7 -.4038 .4494 .5892 .0151 .0150 .0161 -.0014 .0015 -.0038 |
|
O8 -.3758 .3390 .6428 .0224 .0179 .0189 .0053 -.0089 .0017 |
|
O9A -.2757 .3320 .9063 .0296 .0182 .0108 -.0009 .0107 -.0037 |
|
O9B .8934 .3343 -.2989 .0090 .0274 .0376 -.0095 .0130 -.0050 |
|
O10A -.4379 .1155 .3852 .0202 .0511 .0092 -.0109 .0008 -.0004 |
|
O10B .3843 .1067 -.4185 .0038 .0320 .0177 -.0004 .0041 .0001 |
|
O11A .6829 .4428 -.0799 .0125 .0225 .0119 .0039 .0080 .0091 |
|
O11B -.0778 .4450 .6889 .0165 .0197 .0235 .0127 .0134 .0061 |
|
O12 -.3704 .0540 .6113 .0223 .0149 .0421 .0053 -.0083 .0060 |
|
O13W1 .8428 .4480 .3443 .0260 .0914 .0583 .0061 .0008 -.0468 |
|
O14W2 .3238 .4521 .8570 .0532 .0704 .0293 -.0342 .0064 -.0026 |
|
O15W3 .622 .2492 .359 .95 .0715 .0374 .0671 .0034 -.0020 -.0029 |
|
O16W4 .891 .187 .356 .46 .0337 .2355 .0435 .0493 -.0199 -.0613 |
|
O17W5 .383 .182 .865 .35 .0273 .1617 .0395 .0155 -.0030 -.0390 |
|
O18W6 .633 .750 -.610 .37 .1136 .0273 .1160 -.0003 -.0549 -.0050 |
|
|
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|
| |
|
CaNiSi2O6 |
| |
Ghose S, Wan C, Okamura F P |
|
American Mineralogist 72 (1987) 375-381 |
|
Crystal structures of CaNiSi2O6 and CaCoSi2O6 and some crystal-chemical |
|
relations in C2/c clinopyroxenes |
|
_database_code_amcsd 0001073 |
|
9.734 8.891 5.228 90 105.87 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni1 0 .90911 .25 .00103 .00115 .00314 0 .00072 0 |
|
Ca2 0 .29816 .25 .00196 .00185 .00438 0 .00028 0 |
|
SiT .28733 .09298 .22752 .00095 .00110 .00343 .00006 .00088 -.00001 |
|
O1 .1153 .0861 .1414 .00138 .00175 .00490 .00004 .00113 .00009 |
|
O2 .3603 .2508 .3188 .00199 .00147 .00562 -.00021 .00075 -.00005 |
|
O3 .3514 .0191 -.0081 .00145 .00194 .00442 .00007 .00112 -.00073 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CaCoSi2O6 |
| |
Ghose S, Wan C, Okamura F P |
|
American Mineralogist 72 (1987) 375-381 |
|
Crystal structures of CaNiSi2O6 and CaCoSi2O6 and some crystal-chemical |
|
relations in C2/c clinopyroxenes |
|
_database_code_amcsd 0001074 |
|
9.806 8.950 5.243 90 105.45 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Co1 0 .90750 .25 .00136 .00142 .00415 0 .00045 0 |
|
Ca2 0 .29907 .25 .00227 .00210 .00551 0 .00000 0 |
|
SiT .28727 .09262 .23080 .00113 .00129 .00398 -.00007 .00057 -.00009 |
|
O1 .1176 .0881 .1473 .00128 .00209 .00580 .00001 .00070 .00017 |
|
O2 .3613 .2487 .3222 .00255 .00161 .00768 -.00065 .00105 -.00026 |
|
O3 .3508 .0192 -.0061 .00156 .00226 .00538 -.00003 .00090 -.00116 |
|
|
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|
| |
|
Leiteite |
|
Ghose S, Sen Gupta P K, Schlemper E O |
|
American Mineralogist 72 (1987) 629-632 |
|
Leiteite, ZnAs2O4: A novel type of tetrahedral layer structure with arsenite |
|
chains |
|
_database_code_amcsd 0001093 |
|
4.542 5.022 17.597 90 90.81 90 P2_1/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
As1 .9920 .2136 .9056 .0062 .0105 .0209 -.0008 -.0002 -.0007 |
|
As2 .4893 .7751 .9080 .0042 .0086 .0232 .0004 .0002 .0002 |
|
Zn .2547 .4869 .7511 .0072 .0095 .0251 -.0003 .0000 .0003 |
|
O1 .6078 .1190 .9111 .0128 .0157 .0266 .0002 -.0004 .0008 |
|
O2 .1065 -.1300 .9153 .0022 .0111 .0264 .0007 .0000 .0014 |
|
O3 .0070 .2376 .8072 .0139 .0062 .0469 -.0022 -.0019 -.0006 |
|
O4 .5090 -.2616 .8108 .0084 .0145 .0375 -.0010 .0011 .0002 |
|
|
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|
| |
|
Carpholite |
|
Ghose S, Sen Gupta P K, Boggs R C, Schlemper E O |
|
American Mineralogist 74 (1989) 1084-1090 |
|
Crystal chemistry of a nonstoichiometric carpholite, |
|
Kx(Mn2-x,Lix)Al4Si4O12(OH)4F4: A chain silicate related to pyroxenes |
|
Locality: Sawtooth batholith, Idaho, USA |
|
_database_code_amcsd 0001265 |
|
13.715 20.302 5.138 90 90 90 *Ccca |
|
0 .75 .75 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .25 .75 .650 0.0190 0.0546 0.0196 0 0 0 |
|
Mn 0 .37733 .25 .675 0.0061 0.0073 0.0058 0 .0019 0 |
|
Li .0009 .3765 .2580 .168 .019 |
|
Al1 .19536 .25 .25 0.0071 0.0068 0.0058 0 0 -.0002 |
|
Al2 0 .46136 .75 0.0068 0.0086 0.0067 0 -.0008 0 |
|
Si .19323 .37902 .9137 0.0061 0.0064 0.0056 0.0005 0.0000 0.0005 |
|
O1 .2071 .29943 .9312 0.0093 0.0071 0.0063 0.0020 0.0006 0.0006 |
|
O2 .0805 .39809 .8997 0.0062 0.0110 0.0095 0.0020 -.0004 0.0011 |
|
O3 .2456 .41057 .1723 0.0112 0.0085 0.0061 0.0002 -.0027 0.0001 |
|
Oh4 .0689 .46806 .4323 0.0060 0.0109 0.0089 0.0015 0.0008 0.0009 |
|
F .1026 .30594 .3667 0.0147 0.0170 0.0156 0.0053 0.0019 0.0009 |
|
H .1250 .4620 .4154 .045 |
|
|
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|
| |
|
Cummingtonite |
|
Ghose S, Yang H |
|
American Mineralogist 74 (1989) 1091-1096 |
|
Mn-Mg distribution in a C2/m manganoan cummingtonite: Crystal-chemical |
|
considerations |
|
_database_code_amcsd 0001266 |
|
9.6045 18.1244 5.3251 90 102.642 90 C2/m |
|
atom x y z occ Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 .0868 .5 .150 .00074 .00087 .00095 0 .00035 0 |
|
Mg1 0 .0868 .5 .850 .00074 .00087 .00095 0 .00035 0 |
|
Mn2 0 .1769 0 .106 .00067 .00053 .00075 0 .00024 0 |
|
Mg2 0 .1769 0 .894 .00067 .00053 .00075 0 .00024 0 |
|
Mn3 0 0 0 .062 .00053 .00061 .00042 0 .00022 0 |
|
Mg3 0 0 0 .938 .00053 .00061 .00042 0 .00022 0 |
|
Ca4 0 .2635 .5 .120 .00134 .00137 .00149 0 .00071 0 |
|
Mn4 0 .2635 .5 .836 .00134 .00137 .00149 0 .00071 0 |
|
Mg4 0 .2635 .5 .044 .00134 .00137 .00149 0 .00071 0 |
|
Si1 .2951 .1699 .7839 .00074 .00065 .00091 -.00007 .00021 -.00004 |
|
Si2 .2868 .0842 .2776 .00081 .00085 .00089 -.00008 .00024 .00004 |
|
O1 .1143 .0860 .2122 .00051 .00086 .00125 -.00002 .00011 .00000 |
|
O2 .1214 .1721 .7179 .00086 .00102 .00121 -.00004 .00022 .00018 |
|
O3 .1135 0 .7122 .00084 .00078 .00113 0 .00026 0 |
|
O4 .3745 .2470 .7759 .00141 .00120 .00109 -.00043 .00026 .00010 |
|
O5 .3492 .1298 .0655 .00098 .00160 .00122 -.00017 .00032 .00046 |
|
O6 .3494 .1215 .5575 .00095 .00193 .00136 .00021 .00026 -.00047 |
|
O7 .3444 0 .2803 .00109 .00060 .00233 0 .00033 0 |
|
H .195 0 .787 .0019 |
|
|
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View JMOL 3-D Structure
|
| |
|
K2Al2Si3O10*KCl |
| |
Ghose S, Yang H, Weidner J R |
|
American Mineralogist 75 (1990) 947-950 |
|
Crystal growth and structure of K2Al2Si3O10*KCl: A new anhydrous zeolite-type |
|
phase with the edingtonite framework |
|
_database_code_amcsd 0001317 |
|
9.7553 9.7553 6.4877 90 90 90 P-42_1m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 .20 0.0031 0.0021 0.0042 0 0 0 |
|
Si1 0 0 0 .80 0.0031 0.0021 0.0042 0 0 0 |
|
Al2 .1524 .1157 .6213 .45 0.0029 0.0030 0.0050 -.0005 -.0004 0.0002 |
|
Si2 .1524 .1157 .6213 .55 0.0029 0.0030 0.0050 -.0005 -.0004 0.0002 |
|
Cl .5 0 .0478 0.0148 0.0148 0.0156 0.0046 0 0 |
|
K1 .5 0 .5450 0.0065 0.0065 0.0172 0.0024 0 0 |
|
K2 .2598 .2402 .1226 0.0152 0.0152 0.0088 -.0106 0.0012 -.0012 |
|
O1 .2985 .2015 .6234 0.0042 0.0042 0.0105 0.0006 -.0007 0.0007 |
|
O2 .0445 .1900 .4524 0.0043 0.0054 0.0070 -.0001 -.0001 0.0004 |
|
O3 .0818 .1123 .8589 0.0051 0.0045 0.0081 -.0012 0.0008 -.0001 |
|
|
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
|
American Mineralogist 80 (1995) 9-20 |
|
A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich |
|
orthopyroxene, (Mg0.75Fe0.25)2Si2O6 |
|
T = 296 K |
|
_database_code_amcsd 0001693 |
|
18.2747 8.8729 5.1988 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3757 .6543 .8702 .907 .0004 .0014 .0041 .0000 -.0001 .0000 |
|
Fe1 .3757 .6543 .8702 .093 .0004 .0014 .0041 .0000 -.0001 .0000 |
|
Mg2 .3776 .4848 .3640 .595 .0005 .0019 .0051 -.0001 -.0004 .0001 |
|
Fe2 .3776 .4848 .3640 .405 .0005 .0019 .0051 -.0001 -.0004 .0001 |
|
SiA .2717 .3408 .0521 .0003 .0014 .0040 .0000 .0000 .0000 |
|
SiB .4737 .3366 .7959 .0003 .0013 .0041 .0000 -.0001 .0000 |
|
O1A .1836 .3383 .0401 .0003 .0018 .0061 -.0001 .0003 -.0001 |
|
O1B .5626 .3387 .7968 .0003 .0018 .0059 .0000 .0000 .0001 |
|
O2A .3112 .5008 .0496 .0005 .0019 .0068 -.0002 -.0003 .0004 |
|
O2B .4334 .4841 .6927 .0005 .0017 .0067 .0002 -.0002 .0000 |
|
O3A .3027 .2267 -.1703 .0005 .0029 .0052 .0000 .0000 -.0011 |
|
O3B .4476 .1984 .5982 .0005 .0019 .0044 -.0001 -.0002 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
|
American Mineralogist 80 (1995) 9-20 |
|
A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich |
|
orthopyroxene, (Mg0.75Fe0.25)2Si2O6 |
|
T = 1000 K |
|
_database_code_amcsd 0001694 |
|
18.3878 8.9577 5.2441 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3751 .6521 .8803 .916 .0012 .0047 .0111 .0000 -.0005 .0000 |
|
Fe1 .3751 .6521 .8803 .084 .0012 .0047 .0111 .0000 -.0005 .0000 |
|
Mg2 .3769 .4854 .3754 .586 .0018 .0066 .0162 -.0004 -.0017 .0006 |
|
Fe2 .3769 .4854 .3754 .414 .0018 .0066 .0162 -.0004 -.0017 .0006 |
|
SiA .2719 .3400 .0592 .0008 .0037 .0097 -.0002 .0000 -.0004 |
|
SiB .4747 .3371 .7887 .0008 .0038 .0096 .0002 -.0003 .0002 |
|
O1A .1844 .3389 .0502 .0008 .0061 .0133 -.0003 .0002 .0004 |
|
O1B .5627 .3403 .7898 .0008 .0061 .0151 -.0003 -.0007 .0007 |
|
O2A .3112 .4985 .0624 .0015 .0050 .0172 -.0007 -.0005 .0004 |
|
O2B .4338 .4845 .6996 .0017 .0047 .0142 .0011 -.0007 .0008 |
|
O3A .3023 .2308 -.1688 .0011 .0080 .0124 .0002 -.0003 -.0039 |
|
O3B .4483 .2058 .5831 .0014 .0068 .0147 -.0004 .0006 -.0037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
|
American Mineralogist 80 (1995) 9-20 |
|
A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich |
|
orthopyroxene, (Mg0.75Fe0.25)2Si2O6 |
|
T = 1100 K |
|
_database_code_amcsd 0001695 |
|
18.4105 8.9691 5.2540 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3751 .6518 .8826 .901 .0014 .0054 .0136 .0000 -.0008 .0002 |
|
Fe1 .3751 .6518 .8826 .099 .0014 .0054 .0136 .0000 -.0008 .0002 |
|
Mg2 .3767 .4856 .3784 .601 .0021 .0074 .0182 -.0003 -.0016 .0007 |
|
Fe2 .3767 .4856 .3784 .399 .0021 .0074 .0182 -.0003 -.0016 .0007 |
|
SiA .2720 .3397 .0610 .0009 .0042 .0100 -.0003 .0000 .0000 |
|
SiB .4750 .3376 .7864 .0009 .0043 .0111 .0000 -.0004 .0000 |
|
O1A .1846 .3394 .0530 .0010 .0060 .0164 .0000 .0001 -.0006 |
|
O1B .5627 .3405 .7888 .0009 .0071 .0167 -.0002 -.0006 .0008 |
|
O2A .3111 .4976 .0654 .0019 .0058 .0192 -.0012 -.0006 .0009 |
|
O2B .4342 .4853 .7012 .0017 .0049 .0196 .0011 -.0001 .0015 |
|
O3A .3023 .2320 -.1675 .0015 .0094 .0137 -.0002 .0000 -.0047 |
|
O3B .4489 .2084 .5780 .0015 .0081 .0178 -.0003 .0005 -.0047 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
|
American Mineralogist 80 (1995) 9-20 |
|
A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich |
|
orthopyroxene, (Mg0.75Fe0.25)2Si2O6 |
|
T = 1200 K |
|
_database_code_amcsd 0001696 |
|
18.4317 8.9822 5.2647 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3750 .6511 .8884 .885 .0016 .0066 .0153 .0000 -.0006 .0002 |
|
Fe1 .3750 .6511 .8884 .115 .0016 .0066 .0153 .0000 -.0006 .0002 |
|
Mg2 .3763 .4863 .3853 .617 .0024 .0088 .0222 -.0005 -.0021 .0008 |
|
Fe2 .3763 .4863 .3853 .383 .0024 .0088 .0222 -.0005 -.0021 .0008 |
|
SiA .2721 .3396 .0656 .0010 .0049 .0117 -.0002 .0000 -.0004 |
|
SiB .4756 .3380 .7807 .0010 .0049 .0136 .0001 -.0004 .0000 |
|
O1A .1850 .3392 .0594 .0009 .0078 .0164 .0000 .0003 .0000 |
|
O1B .5631 .3424 .7829 .0012 .0070 .0187 -.0005 -.0004 -.0003 |
|
O2A .3115 .4965 .0726 .0021 .0065 .0218 -.0015 -.0010 .0010 |
|
O2B .4347 .4870 .7052 .0020 .0069 .0224 .0014 -.0003 .0020 |
|
O3A .3022 .2339 -.1658 .0017 .0117 .0141 .0004 -.0004 -.0059 |
|
O3B .4490 .2136 .5664 .0013 .0117 .0249 -.0006 .0004 -.0075 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
|
American Mineralogist 80 (1995) 9-20 |
|
A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich |
|
orthopyroxene, (Mg0.75Fe0.25)2Si2O6 |
|
T = 1300 K |
|
_database_code_amcsd 0001697 |
|
18.5132 8.9809 5.3243 90 90 90 Pbca |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3746 .6502 .9084 .881 .0018 .0070 .0170 .0000 -.0005 .0003 |
|
Fe1 .3746 .6502 .9084 .119 .0018 .0070 .0170 .0000 -.0005 .0003 |
|
Mg2 .3753 .4870 .4080 .621 .0027 .0103 .0237 -.0004 -.0017 .0003 |
|
Fe2 .3753 .4870 .4080 .379 .0027 .0103 .0237 -.0004 -.0017 .0003 |
|
SiA .2717 .3391 .0829 .0013 .0053 .0137 -.0003 -.0003 -.0002 |
|
SiB .4773 .3391 .7612 .0011 .0061 .0138 .0002 -.0002 .0005 |
|
O1A .1849 .3410 .0788 .0011 .0088 .0181 .0000 -.0009 .0007 |
|
O1B .5642 .3431 .7637 .0013 .0082 .0265 -.0004 -.0003 .0016 |
|
O2A .3126 .4951 .0918 .0028 .0065 .0251 -.0013 .0001 .0002 |
|
O2B .4363 .4938 .7223 .0024 .0077 .0244 .0019 .0006 .0006 |
|
O3A .3018 .2380 -.1556 .0015 .0140 .0210 -.0002 .0000 -.0080 |
|
O3B .4508 .2405 .5190 .0022 .0186 .0308 -.0010 .0007 -.0170 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Petarasite |
|
Ghose S, Wan C, Chao G Y |
|
The Canadian Mineralogist 18 (1980) 503-509 |
|
Petarasite, Na5Zr2Si6O18(Cl,OH).2H2O, a zeolite-type zirconosilicate |
|
_database_code_amcsd 0005181 |
|
10.7956 14.4928 6.6229 90 113.214 90 P2_1/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .53703 .11999 .94377 .010387 .003202 .021256 .002069 .007824 .002806 |
|
Na2 .96816 .11801 .04734 .010159 .002535 .015116 -.001565 .004223 -.000992 |
|
Na3 .75350 .25 .53730 .8 .006044 .000833 .010932 .000000 .009480 .000000 |
|
Ca3 .75350 .25 .53730 .2 .006044 .000833 .010932 .000000 .009480 .000000 |
|
Zr .75341 .01483 .50974 .001575 .000179 .002632 -.000035 .001449 -.000085 |
|
Si1 .04177 .14185 .59651 .001803 .000214 .003509 .000087 .001283 .000028 |
|
Si2 .25281 .05076 .99330 .002006 .000595 .002429 .000070 .000952 -.000057 |
|
Si3 .46055 .14000 .39881 .001549 .000262 .004791 -.000122 .001449 -.000142 |
|
O1 .05903 .25 .54621 .003860 .000512 .010864 .000000 .004057 .000000 |
|
O2 .89046 .12341 .57443 .002667 .000869 .015453 -.000348 .003850 -.000879 |
|
O3 .09220 .07970 .44176 .003073 .000678 .004994 .000817 .002111 .000482 |
|
O4 .13872 .12679 .85457 .006883 .001785 .004859 .002486 .001863 .000255 |
|
O5 .80161 .00514 .84919 .003962 .001524 .004049 -.001008 .002235 -.000397 |
|
O6 .70604 .01230 .17083 .004267 .001345 .004454 .000765 .002856 .000000 |
|
O7 .38504 .11045 .14028 .005410 .001892 .005398 -.000052 .002360 -.000765 |
|
O8 .61709 .12247 .46523 .002083 .000726 .015183 .000452 .003022 .000170 |
|
O9 .43210 .25 .41461 .003098 .000690 .015385 .000000 .002815 .000000 |
|
O10 .39821 .08351 .54458 .003302 .000833 .007220 -.001008 .002898 -.000453 |
|
Wat1 .10237 .25 .16018 .014603 .003107 .026587 .000000 .012751 .000000 |
|
Wat2 .39241 .25 .82389 .010133 .001726 .019097 .000000 .008735 .000000 |
|
Cl .75124 .25 .00521 .75 .008940 .002107 .029354 .000000 .006789 .000000 |
|
OH1 .86880 .25 -.02220 .25 2.34 |
|
OH2 .70151 .25 .11946 .12 1.98 |
|
|
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View JMOL 3-D Structure
|
| |
|
Georgechaoite |
|
Ghose S, Thakur P |
|
The Canadian Mineralogist 23 (1985) 5-10 |
|
The crystal structure of georgechaoite NaKZrSi3O9.2H2O |
|
_database_code_amcsd 0005200 |
|
11.836 12.940 6.735 90 90 90 P2_1nb |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na -.0041 .3891 .3287 .013 .031 .042 .003 .003 -.006 |
|
K .7515 .1499 .4136 .048 .032 .044 -.001 -.010 .010 |
|
Zr .2499 .0521 .1468 .0088 .0068 .0141 .000 -.0002 -.0003 |
|
Si1 .2820 .2869 .3883 .0042 .0014 .0086 -.0010 .0002 .0015 |
|
Si2 .4981 .4165 .3911 .0019 .0021 .0106 .0000 -.0006 -.0005 |
|
Si3 .7116 .3910 .1459 .0060 .0048 .0080 -.0006 .0018 -.0013 |
|
O1 .2163 .3939 .3627 .012 .002 .024 -.0020 -.0020 .0040 |
|
O2 .4160 .3150 .4196 .005 .004 .030 .0000 -.0050 .0060 |
|
O3 .7424 .2709 .0940 .015 .018 .013 .0040 .0050 .0020 |
|
O4 .2693 .2083 .2052 .019 .003 .011 -.0030 .0080 .0020 |
|
O5 .4200 .0155 .1542 .008 .008 .018 .0000 .0010 .0010 |
|
O6 .5761 .3910 .1953 .006 .018 .019 .0020 .0020 -.0080 |
|
O7 .0756 .0706 .0882 .070 .070 .017 .0010 -.0030 -.0020 |
|
O8 .2347 .0378 .4549 .025 .003 .011 .0020 .0060 -.0010 |
|
O9 .7786 .4273 .3411 .007 .014 .011 -.0030 -.0010 -.0050 |
|
O10 .5265 .1271 .4753 .055 .027 .059 .0170 -.0270 -.0110 |
|
O11 .9718 .2061 .3714 .070 .055 .026 .0460 -.0140 -.0040 |
|
H1 .484 .190 .425 .030 .0000 .0000 0 0 0 |
|
H2 .498 .063 .406 .030 .0000 .0000 0 0 0 |
|
H3 .016 .184 .490 .030 .0000 .0000 0 0 0 |
|
H4 0 .170 .255 .030 .0000 .0000 0 0 0 |
|
|
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|
| |
|
Parvowinchite |
| |
Oberti R, Ghose S |
| |
European Journal of Mineralogy 5 (1993) 1153-1160 |
|
Crystal-chemistry of a complex Mn-bearing alkali amphibole |
|
("tirodite") on the verge of exsolution |
|
_database_code_amcsd 0006506 |
|
9.704 17.990 5.297 90 103.51 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
NaA 0 1/2 0 .1 6.29 .0121 .0080 .0550 0 .0234 0 |
|
KA 0 1/2 0 .01 6.29 .0121 .0080 .0550 0 .0234 0 |
|
NaAm .0559 1/2 .1201 .1 2.55 .0070 .0020 .0282 0 .0073 0 |
|
KAm .0559 1/2 .1201 .01 2.55 .0070 .0020 .0282 0 .0073 0 |
|
FeM1 0 .0881 1/2 .144 .60 .0020 .0005 .0047 0 .0011 0 |
|
MgM1 0 .0881 1/2 .768 .60 .0020 .0005 .0047 0 .0011 0 |
|
LiM1 0 .0881 1/2 .012 .60 .0020 .0005 .0047 0 .0011 0 |
|
MnM1 0 .0881 1/2 .076 .60 .0020 .0005 .0047 0 .0011 0 |
|
FeM2 0 .1802 0 .144 .54 .0015 .0005 .0047 0 .0008 0 |
|
MgM2 0 .1802 0 .768 .54 .0015 .0005 .0047 0 .0008 0 |
|
LiM2 0 .1802 0 .012 .54 .0015 .0005 .0047 0 .0008 0 |
|
MnM2 0 .1802 0 .076 .54 .0015 .0005 .0047 0 .0008 0 |
|
FeM3 0 0 0 .144 .55 .0021 .0003 .0045 0 .0008 0 |
|
MgM3 0 0 0 .768 .55 .0021 .0003 .0045 0 .0008 0 |
|
LiM3 0 0 0 .012 .55 .0021 .0003 .0045 0 .0008 0 |
|
MnM3 0 0 0 .076 .55 .0021 .0003 .0045 0 .0008 0 |
|
CaM4 0 .2717 1/2 .097 1.36 .0038 .0013 .0118 0 .0042 0 |
|
NaM4 0 .2717 1/2 .217 1.36 .0038 .0013 .0118 0 .0042 0 |
|
MnM4 0 .2717 1/2 .142 1.36 .0038 .0013 .0118 0 .0042 0 |
|
MgM4 0 .2717 1/2 .042 1.36 .0038 .0013 .0118 0 .0042 0 |
|
CaM4' 0 .2598 1/2 .097 .72 |
|
NaM4' 0 .2598 1/2 .217 .72 |
|
MnM4' 0 .2598 1/2 .142 .72 |
|
MgM4' 0 .2598 1/2 .042 .72 |
|
SiT1 .2833 .0850 .2884 .985 .45 .0013 .0003 .0039 .0000 .0004 .0000 |
|
AlT1 .2833 .0850 .2884 .0137 .45 .0013 .0003 .0039 .0000 .0004 .0000 |
|
SiT2 .2912 .1707 .7964 .985 .50 .0015 .0004 .0041 -.0001 .0004 .0000 |
|
AlT2 .2912 .1707 .7964 .0137 .50 .0015 .0004 .0041 -.0001 .0004 .0000 |
|
O1 .1126 .0869 .2131 .058 .0014 .0006 .0050 -.0001 .0006 -.0002 |
|
O2 .1197 .1705 .7275 .70 .0020 .0006 .0060 .0000 .0008 -.0001 |
|
O3 .1102 0 .7108 .8 .74 .0019 .0006 .0070 0 .0011 0 |
|
F .1102 0 .7108 .2 .74 .0019 .0006 .0070 0 .0011 0 |
|
O4 .3670 .2489 .7902 .98 .0032 .0006 .0094 -.0005 .0005 .0003 |
|
O5 .3497 .1312 .0810 .84 .0019 .0009 .0066 -.0001 .0010 .0010 |
|
O6 .3450 .1194 .5769 .89 .0020 .0010 .0062 .0000 .0004 -.0009 |
|
O7 .3398 0 .2889 .91 .0024 .0004 .0133 0 .0014 0 |
|
H .1936 0 .7526 .8 1.31 |
|
|
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|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 5 K |
|
_database_code_amcsd 0007361 |
|
13.0229 8.7977 5.8428 90 90.234 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8134 .3705 .7313 1.90 |
|
FeM11 .8890 .0554 .0101 .48 |
|
FeM12 .8896 .0470 .4944 .48 |
|
FeM2 .9410 .7438 .2416 .925 .63 |
|
MnM2 .9410 .7438 .2416 .075 .63 |
|
Si1 .9649 .3681 .2223 .56 |
|
Si2 .6792 .2291 .2561 .56 |
|
O1 .0102 .0285 .7339 .90 |
|
O21 .9379 .2731 .0111 .90 |
|
O22 .9339 .2725 .4853 .90 |
|
O5 .5857 .1030 .2607 .90 |
|
O6 .6004 .0260 .7526 .90 |
|
O3 .7784 .1086 .2639 .90 |
|
O41 .6670 .3280 .0159 .90 |
|
O42 .6716 .3368 .4790 .90 |
|
O7 .7977 .1051 .7381 .90 |
|
H .7336 .0610 .7386 1.48 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 80 K |
|
_database_code_amcsd 0007362 |
|
13.0230 8.7994 5.8422 90 90.231 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8128 .3693 .7364 1.67 |
|
FeM11 .8888 .0553 .0088 .975 .48 |
|
MnM11 .8888 .0553 .0088 .025 .48 |
|
FeM12 .8889 .0471 .4920 .95 .48 |
|
MnM12 .8889 .0471 .4920 .05 .48 |
|
FeM2 .9413 .7426 .2437 .9 .52 |
|
MnM2 .9413 .7426 .2437 .1 .52 |
|
Si1 .9623 .3662 .2261 .80 |
|
Si2 .6784 .2300 .2540 .80 |
|
O1 .0098 .0291 .7319 1.01 |
|
O21 .9380 .2730 .0139 1.01 |
|
O22 .9343 .2750 .4863 1.01 |
|
O5 .5853 .1028 .2606 1.01 |
|
O6 .6006 .0248 .7525 1.01 |
|
O3 .7781 .1087 .2586 1.01 |
|
O41 .6676 .3307 .0167 1.01 |
|
O42 .6726 .3334 .4770 1.01 |
|
O7 .7956 .1047 .7380 1.01 |
|
H .7375 .0605 .7412 1.62 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 150 K |
|
_database_code_amcsd 0007363 |
|
13.0244 8.8006 5.8445 90 90.233 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8141 .3683 .7489 2.49 |
|
FeM11 .8883 .0520 .0101 .925 .66 |
|
MnM11 .8883 .0520 .0101 .075 .66 |
|
FeM12 .8904 .0502 .4891 .975 .66 |
|
MnM12 .8904 .0502 .4891 .025 .66 |
|
FeM2 .9414 .7444 .2496 .9 .54 |
|
MnM2 .9414 .7444 .2496 .1 .54 |
|
Si1 .9596 .3675 .2426 1.04 |
|
Si2 .6773 .2296 .2471 1.04 |
|
O1 .0066 .0262 .7319 1.46 |
|
O21 .9376 .2727 .0117 1.46 |
|
O22 .9333 .2731 .4856 1.46 |
|
O5 .5855 .1036 .2584 1.46 |
|
O6 .6002 .0271 .7520 1.46 |
|
O3 .7776 .1078 .2562 1.46 |
|
O41 .6684 .3312 .0162 1.46 |
|
O42 .6721 .3311 .4789 1.46 |
|
O7 .7961 .1060 .7425 1.46 |
|
H .7377 .0607 .7378 2.04 |
|
|
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 305 K |
|
_database_code_amcsd 0007364 |
|
13.0207 8.8121 5.8609 90 90.249 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8092 .3662 .7558 1.63 |
|
FeM11 .8890 .0494 .0095 .95 .63 |
|
MnM11 .8890 .0494 .0095 .05 .63 |
|
FeM12 .8900 .0548 .4903 .95 .63 |
|
MnM12 .8900 .0548 .4903 .05 .63 |
|
FeM2 .9406 .7396 .2481 .85 .00 |
|
MnM2 .9406 .7396 .2481 .15 .00 |
|
Si1 .9585 .3669 .2451 1.57 |
|
Si2 .6785 .2260 .2464 1.57 |
|
O1 .0085 .0306 .7309 1.57 |
|
O21 .9348 .2736 .0106 1.57 |
|
O22 .9363 .2751 .4795 1.57 |
|
O5 .5854 .1004 .2605 1.57 |
|
O6 .6006 .0214 .7543 1.57 |
|
O3 .7770 .1098 .2545 1.57 |
|
O41 .6721 .3277 .0191 1.57 |
|
O42 .6709 .3320 .4771 1.57 |
|
O7 .7963 .1069 .7492 1.57 |
|
H .7355 .0621 .7402 3.06 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Ghose S, Kersten M, Langer K, Rossi G, Ungaretti L |
| |
Physics and Chemistry of Minerals 13 (1986) 291-305 |
|
Crystal field spectra and Jahn Teller effect of Mn3+ |
|
in clinopyroxene and clinoamphiboles from India |
|
Note: variety blanfordite |
|
_database_code_amcsd 0007425 |
|
9.6787 8.8394 5.2755 90 106.903 90 C2/c |
|
atom x y z occ Biso |
|
CaM2 0 .30020 .25 .34 .85 |
|
NaM2 0 .30020 .25 .66 .85 |
|
AlM1 0 .90098 .25 .02 .45 |
|
TiM1 0 .90098 .25 .01 .45 |
|
FeM1 0 .90098 .25 .52 .45 |
|
MnM1 0 .90098 .25 .09 .45 |
|
MgM1 0 .90098 .25 .36 .45 |
|
Al .28911 .09109 .23338 .005 .35 |
|
Si .28911 .09109 .23338 .995 .35 |
|
O1 .11465 .08185 .13927 .59 |
|
O2 .35967 .25376 .30926 .69 |
|
O3 .35132 .01229 .00546 .59 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Winchite |
|
Ghose S, Kersten M, Langer K, Rossi G, Ungaretti L |
| |
Physics and Chemistry of Minerals 13 (1986) 291-305 |
|
Crystal field spectra and Jahn Teller effect of Mn3+ |
|
in clinopyroxene and clinoamphiboles from India |
|
_database_code_amcsd 0007426 |
|
9.7573 17.9026 5.2886 90 103.814 90 C2/m |
|
atom x y z occ Biso |
|
NaA 0 .5 0 .17 3.95 |
|
KA 0 .5 0 .057 3.95 |
|
NaAM .0465 .5 .1032 .085 2.49 |
|
KAM .0465 .5 .1032 .028 2.49 |
|
NaA2 0 .4618 0 .085 2.18 |
|
KA2 0 .4618 0 .028 2.18 |
|
MgM1 0 .08844 .5 .935 .49 |
|
AlM1 0 .08844 .5 .065 .49 |
|
MgM2 0 .18107 0 .315 .42 |
|
FeM2 0 .18107 0 .655 .42 |
|
MnM2 0 .18107 0 .03 .42 |
|
MgM3 0 0 0 .87 .44 |
|
LiM3 0 0 0 .13 .44 |
|
CaM4 0 .27686 .5 .135 1.01 |
|
NaM4 0 .27686 .5 .865 1.01 |
|
SiT1 .28098 .08571 .29319 .9875 .36 |
|
AlT1 .28098 .08571 .29319 .0125 .36 |
|
SiT2 .28881 .17130 .80189 .9875 .36 |
|
AlT2 .28881 .17130 .80189 .0125 .36 |
|
O1 .11121 .08809 .21343 .50 |
|
O2 .11810 .16971 .73248 .53 |
|
O3 .10901 0 .70951 .49 |
|
O4 .36341 .25030 .79915 .74 |
|
O5 .34935 .13018 .08530 .70 |
|
O6 .34224 .11969 .58283 .66 |
|
O7 .33651 0 .29600 .77 |
|
H .1844 0 .7457 2.07 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesio-arfvedsonite |
|
Ghose S, Kersten M, Langer K, Rossi G, Ungaretti L |
| |
Physics and Chemistry of Minerals 13 (1986) 291-305 |
|
Crystal field spectra and Jahn Teller effect of Mn3+ |
|
in clinopyroxene and clinoamphiboles from India |
|
Note: designated as juddite in the paper |
|
_database_code_amcsd 0007427 |
|
9.7624 17.9136 5.2874 90 103.837 90 C2/m |
|
atom x y z occ Biso |
|
NaA2 0 .5 0 .04 3.99 |
|
KA2 0 .5 0 .155 3.99 |
|
NaAM .0443 .5 .0996 .02 2.50 |
|
KAM .0443 .5 .0996 .0775 2.50 |
|
MgM1 0 .08699 .5 .875 .67 |
|
FeM1 0 .08699 .5 .045 .67 |
|
TiM1 0 .08699 .5 .05 .67 |
|
AlM1 0 .08699 .5 .03 .67 |
|
MgM2 0 .18053 0 .46 .51 |
|
MnM2 0 .18053 0 .2 .51 |
|
FeM2 0 .18053 0 .34 .51 |
|
MgM3 0 0 0 .82 .53 |
|
LiM3 0 0 0 .18 .53 |
|
CaM4 0 .27410 .5 .07 1.09 |
|
NaM4 0 .27410 .5 .43 1.09 |
|
CaM4' 0 .2489 .5 .07 .69 |
|
NaM4' 0 .2489 .5 .43 .69 |
|
SiT1 .28078 .08552 .29162 .9875 .42 |
|
AlT1 .28078 .08552 .29162 .0112 .42 |
|
SiT2 .28930 .17117 .79927 .9875 .44 |
|
AlT2 .28930 .17117 .79927 .0112 .44 |
|
O1 .11125 .08788 .21377 .56 |
|
O2 .11866 .16982 .72919 .65 |
|
O3 .10876 0 .70755 .60 |
|
O4 .36438 .24974 .79558 .91 |
|
O5 .34879 .13003 .08367 .77 |
|
O6 .34302 .11947 .58097 .79 |
|
O7 .33709 0 .29434 .89 |
|
H .1604 0 .7369 3.87 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007453 |
|
13.0387 8.8204 5.8640 90 90.266 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89019 .04983 .00727 .0072 .0067 .0064 .0086 -.0002 -.0003 .0006 |
|
FeAm .89004 .05172 .49272 .0067 .0060 .0061 .0080 -.0002 .0003 -.0004 |
|
FeB .94063 .73996 .24886 .0076 .0081 .0061 .0087 -.0007 -.0001 -.0003 |
|
Ca .81296 .37035 .75267 .0077 .0066 .0060 .0107 .0006 .0000 -.0001 |
|
Si1 .95955 .36831 .24296 .0052 .0054 .0047 .0057 .0000 .0003 .0002 |
|
Si2 .67949 .22724 .25156 .0053 .0047 .0055 .0058 .0002 .0001 .0001 |
|
O1 .00986 .02900 .73935 .0102 .0079 .0095 .0134 .0017 -.0005 -.0002 |
|
O2o .93712 .27206 .01614 .0076 .0090 .0069 .0072 -.0009 -.0003 -.0014 |
|
O2m .93547 .27264 .48315 .0080 .0089 .0075 .0077 -.0011 -.0006 .0006 |
|
O3 .77717 .10951 .25521 .0072 .0057 .0064 .0097 .0017 .0003 -.0001 |
|
O4o .67137 .32852 .01910 .0078 .0087 .0069 .0079 .0000 .0004 .0007 |
|
O4m .67068 .33130 .48206 .0080 .0086 .0075 .0080 .0000 .0005 -.0020 |
|
O5 .58481 .10087 .25308 .0074 .0051 .0064 .0107 .0001 .0001 -.0017 |
|
O6 .60193 .02508 .75216 .0104 .0075 .0065 .0174 -.0022 .0004 .0008 |
|
OH7 .79767 .10973 .74510 .0077 .0069 .0082 .0081 .0011 .0009 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 320 K |
|
_database_code_amcsd 0007454 |
|
13.0398 8.8217 5.8644 90 90.244 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89024 .05003 .00716 .0079 .0074 .0073 .0091 -.0001 -.0005 .0007 |
|
FeAm .89007 .05154 .49299 .0076 .0072 .0068 .0088 -.0001 .0003 -.0007 |
|
FeB .94058 .73980 .24900 .0085 .0089 .0070 .0096 -.0007 -.0001 -.0001 |
|
Ca .81289 .37050 .75215 .0086 .0076 .0068 .0114 .0005 -.0001 .0000 |
|
Si1 .95949 .36835 .24943 .0060 .0064 .0059 .0058 .0001 -.0001 -.0001 |
|
Si2 .67946 .22724 .25129 .0059 .0060 .0055 .0063 .0006 .0001 -.0001 |
|
O1 .00994 .02927 .74147 .0108 .0087 .0091 .0149 .0016 -.0010 .0002 |
|
O2o .93690 .27210 .01664 .0084 .0095 .0089 .0070 -.0020 -.0012 .0018 |
|
O2m .93553 .27220 .48305 .0080 .0096 .0071 .0074 -.0017 .0005 .0013 |
|
O3 .77724 .10954 .25435 .0094 .0082 .0068 .0104 .0016 -.0003 -.0006 |
|
O4o .67128 .32886 .01924 .0089 .0099 .0078 .0090 -.0005 -.0001 .0004 |
|
O4m .67086 .33099 .48207 .0090 .0114 .0070 .0086 .0021 -.0005 -.0016 |
|
O5 .58489 .10080 .25203 .0082 .0054 .0074 .0121 .0002 -.0004 -.0008 |
|
O6 .60183 .02472 .75188 .0112 .0098 .0073 .0166 -.0018 .0002 .0003 |
|
OH7 .79822 .10942 .74629 .0086 .0078 .0090 .0091 .0004 -.0004 .0008 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 340 K |
|
_database_code_amcsd 0007455 |
|
13.0466 8.8268 5.8647 90 90.124 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89022 .05037 .00712 .0084 .0082 .0083 .0088 -.0001 -.0005 .0006 |
|
FeAm .89011 .05127 .49289 .0081 .0080 .0079 .0085 -.0002 .0005 -.0008 |
|
FeB .94053 .73975 .24935 .0089 .0097 .0081 .0091 -.0006 -.0001 -.0002 |
|
Ca .81296 .37036 .75122 .0091 .0086 .0077 .0113 .0008 -.0001 -.0001 |
|
Si1 .95950 .36829 .24980 .0060 .0065 .0061 .0055 .0001 -.0002 -.0002 |
|
Si2 .67950 .22704 .25058 .0063 .0065 .0065 .0059 .0005 -.0003 .0000 |
|
O1 .01030 .02886 .74514 .0118 .0101 .0106 .0149 .0025 -.0006 .0014 |
|
O2o .93663 .27240 .01596 .0085 .0097 .0097 .0062 -.0014 .0001 -.0012 |
|
O2m .93591 .27184 .48365 .0086 .0110 .0097 .0053 -.0012 -.0002 .0015 |
|
O3 .77721 .10951 .25205 .0086 .0079 .0081 .0101 .001 .0003 .0001 |
|
O4o .67103 .32924 .01881 .0091 .0105 .0092 .0077 .0002 .0004 .0006 |
|
O4m .67094 .33020 .48194 .0093 .0112 .0094 .0076 .0007 -.0005 -.0020 |
|
O5 .58484 .10095 .25066 .0089 .0079 .0089 .0099 .0011 -.0003 .0001 |
|
O6 .60165 .02469 .75094 .0116 .0103 .0093 .0154 -.0024 .0005 .0007 |
|
OH7 .79813 .10918 .74803 .0087 .0091 .0088 .0085 .0006 -.0003 -.0008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 360 K |
|
_database_code_amcsd 0007456 |
|
13.0497 8.8291 5.8652 90 90.029 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89027 .05067 .00689 .0095 .0109 .0087 .0090 -.0001 -.0008 .0009 |
|
FeAm .89017 .05094 .49302 .0092 .0107 .0085 .0086 -.0003 .0004 -.0005 |
|
FeB .94047 .73949 .24974 .0102 .0128 .0087 .0093 -.0007 -.0003 -.0002 |
|
Ca .81298 .37052 .75032 .0102 .0112 .0082 .0114 .0010 -.0006 .0000 |
|
Si1 .95956 .36835 .24987 .0069 .0089 .0068 .0052 .0000 -.0002 -.0004 |
|
Si2 .67949 .22708 .25028 .0072 .0092 .0071 .0055 .0003 -.0004 .0003 |
|
O1 .00982 .02881 .74902 .0137 .0146 .0116 .0149 .0004 .0000 -.0003 |
|
O2o .93645 .27245 .01641 .0093 .0124 .0102 .0053 -.0013 .0006 -.0014 |
|
O2m .93615 .27195 .48393 .0090 .0121 .0102 .0049 -.0005 -.0008 .0015 |
|
O3 .77704 .10967 .25046 .0096 .0102 .0092 .0097 .0019 -.0005 -.0006 |
|
O4o .67093 .32970 .01853 .0096 .0117 .0091 .0082 .0003 .0000 .0013 |
|
O4m .67097 .32959 .48165 .0104 .0127 .0110 .0076 .0008 -.0001 -.0026 |
|
O5 .58527 .10120 .25028 .0094 .0105 .0071 .0109 .0017 .0004 -.0006 |
|
O6 .60194 .02447 .74977 .0128 .0129 .0102 .0154 -.0028 -.0003 -.0004 |
|
OH7 .79794 .10926 .74962 .0097 .0113 .0090 .0090 .0014 .0007 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 380 K |
|
_database_code_amcsd 0007457 |
|
13.05330 8.83450 5.86740 90 90 90 Pnam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89027 .05075 .00665 .0089 .0087 .0087 .0094 -.0001 -.0007 .0008 |
|
FeB .94035 .73943 .25 .0095 .0106 .0086 .0095 -.0006 0 0 |
|
Ca .81299 .37056 .75 .0097 .0089 .0082 .0121 .0007 0 0 |
|
Si1 .95958 .36809 .25 .0063 .0068 .0067 .0055 .0001 0 0 |
|
Si2 .67942 .22704 .25 .0063 .0067 .0068 .0057 .0006 0 0 |
|
O1 .01020 .02930 .75 .0131 .0137 .0112 .0144 .0003 0 0 |
|
O2o .93631 .27187 .01664 .0091 .0104 .0098 .0072 -.0013 -.0001 -.0017 |
|
O3 .77705 .10968 .25 .0094 .0097 .0088 .0097 .0011 0 0 |
|
O4o .67107 .32947 .01850 .0098 .0107 .0108 .0080 .0001 .0004 .0016 |
|
O5 .58481 .10132 .25 .0089 .0083 .0091 .0095 .0005 0 0 |
|
O6 .60190 .02427 .75 .0127 .0116 .0089 .0177 -.0029 0 0 |
|
OH7 .79761 .10879 .75 .0088 .0090 .0094 .0081 .0015 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 400 K |
|
_database_code_amcsd 0007458 |
|
13.0531 8.8344 5.8692 90 90 90 Pnam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89033 .05069 .00646 .0093 .0093 .0090 .0097 -.0002 -.0008 .0010 |
|
FeB .94032 .73939 .25 .0101 .0111 .0090 .0104 -.0007 0 0 |
|
Ca .81294 .37062 .75 .0102 .0095 .0085 .0127 .0009 0 0 |
|
Si1 .95960 .36816 .25 .0065 .0071 .0068 .0059 0 0 0 |
|
Si2 .67956 .22704 .25 .0067 .0072 .0069 .0062 .0008 0 0 |
|
O1 .01034 .02908 .75 .0131 .0139 .0113 .0143 .0014 0 0 |
|
O2o .93618 .27203 .01676 .0094 .0120 .0093 .0071 -.0023 -.0007 -.0019 |
|
O3 .77722 .10929 .25 .0094 .0076 .0094 .0113 .0020 0 0 |
|
O4o .67096 .32975 .01886 .0104 .0118 .0098 .0098 .0006 .0007 .0015 |
|
O5 .58469 .10115 .25 .0092 .0076 .0084 .0118 .0005 0 0 |
|
O6 .60171 .02444 .75 .0133 .0122 .0096 .0183 -.0027 0 0 |
|
OH7 .79764 .10918 .75 .0095 .0105 .0095 .0088 .0005 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 294 K |
|
_database_code_amcsd 0007503 |
|
7.0722 8.7302 6.5672 90 113.840 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2421 .4185 .2511 .01135 .00196 .00375 0 -.00030 .00005 |
|
Ti .5137 .2540 .7496 .00574 .00194 .00246 .00034 .00073 -.00034 |
|
Si .7483 .4327 .2491 .00282 .00087 .00102 .00015 .00034 .00032 |
|
O1 .7494 .3219 .7491 .00337 .00241 .00554 .00023 .00183 .00011 |
|
O2A .9097 .3161 .4332 .00602 .00293 .00239 .00054 .00083 .00032 |
|
O2B .0881 .1849 .0644 .00561 .00298 .00300 .00028 .00090 .00025 |
|
O3A .3829 .4609 .6456 .00569 .00155 .00496 .00087 .00197 .00097 |
|
O3B .6191 .0399 .8532 .00541 .00156 .00670 .00076 .00274 .00138 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 350 K |
|
_database_code_amcsd 0007504 |
|
7.0746 8.7373 6.5723 90 113.811 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2429 .4186 .2513 .01219 .00193 .00499 .00019 -.00037 .00006 |
|
Ti .5127 .2536 .7496 .00429 .00183 .00343 .00028 .00101 .00004 |
|
Si .7485 .4327 .2491 .00282 .00095 .00223 -.00004 .00068 -.00002 |
|
O1 .7488 .3213 .7491 .00378 .00231 .00835 .00041 .00300 .00024 |
|
O2A .9103 .3159 .4343 .00646 .00299 .00298 .00018 .00082 -.00007 |
|
O2B .0881 .1848 .0641 .00656 .00290 .00376 .00040 .00167 .00020 |
|
O3A .3829 .4610 .6463 .00585 .00208 .00637 .00099 .00301 .00122 |
|
O3B .6187 .0399 .8527 .00537 .00188 .00610 .00096 .00256 .00082 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 400 K |
|
_database_code_amcsd 0007505 |
|
7.0730 8.7374 6.5716 90 113.804 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2438 .4187 .2511 .01300 .00227 .00657 -.00017 -.00039 -.00045 |
|
Ti .5114 .2533 .7497 .00599 .00236 .00386 .00040 .00106 -.00036 |
|
Si .7488 .4327 .2493 .00270 .00083 .00271 .00019 .00051 .00022 |
|
O1 .7487 .3213 .7481 .00388 .00250 .00942 -.00012 .00322 .00015 |
|
O2A .9102 .3160 .4346 .00733 .00337 .00252 .00034 .00030 -.00014 |
|
O2B .0879 .1848 .0639 .00665 .00320 .00518 .00019 .00201 .00035 |
|
O3A .3829 .4606 .6466 .00648 .00238 .00663 .00066 .00288 .00076 |
|
O3B .6184 .0395 .8524 .00662 .00197 .00611 .00091 .00301 .00074 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 430 K |
|
_database_code_amcsd 0007506 |
|
7.0715 8.7365 6.5717 90 113.788 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2459 .4187 .2515 .01387 .00198 .00527 .00017 -.00076 -.00030 |
|
Ti .5096 .2530 .7497 .00618 .00206 .00364 .00058 .00115 -.00003 |
|
Si .7481 .4328 .2489 .00288 .00113 .00222 -.00013 .00063 -.00025 |
|
O1 .7490 .3207 .7488 .00382 .00252 .00929 -.00056 .00314 -.00068 |
|
O2A .9102 .3160 .4342 .00698 .00307 .00455 .00006 .00070 -.00055 |
|
O2B .0885 .1839 .0642 .00760 .00339 .00354 .00074 .00156 .00113 |
|
O3A .3832 .4603 .6468 .00631 .00231 .00741 .00115 .00351 .00149 |
|
O3B .6183 .0398 .8528 .00615 .00208 .00494 .00045 .00226 -.00023 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 440 K |
|
_database_code_amcsd 0007507 |
|
7.0701 8.7405 6.5747 90 113.773 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2468 .4187 .2535 .01501 .00223 .00500 .00168 -.00057 -.00003 |
|
Ti .5061 .2511 .7509 .00715 .00242 .00381 .00097 .00105 .00002 |
|
Si .7504 .4326 .2491 .00345 .00131 .00223 -.00185 .00074 -.00031 |
|
O1 .7467 .3204 .7450 .00499 .00263 .01049 -.00106 .00413 -.00158 |
|
O2A .9118 .3175 .4351 .00715 .00352 .00437 .00024 .00058 -.00097 |
|
O2B .0901 .1849 .0660 .00753 .00353 .00626 .00119 .00257 .00203 |
|
O3A .3816 .4591 .6458 .00606 .00297 .00698 .00035 .00305 .00018 |
|
O3B .6170 .0385 .8517 .00733 .00158 .00533 .00138 .00269 .00124 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 450 K |
|
_database_code_amcsd 0007508 |
|
7.0706 8.7416 6.5751 90 113.768 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2432 .4186 .2509 .01455 .00225 .00595 .00226 -.00031 .00180 |
|
Ti .5012 .2515 .7503 .00766 .00230 .00402 .00103 .00113 0 |
|
Si .7509 .4328 .2511 .00307 .00129 .00251 .00079 .00049 .00037 |
|
O1 .7486 .3210 .7507 .00498 .00285 .00966 .00299 .00335 -.00005 |
|
O2A .9112 .3155 .4366 .00670 .00483 .00186 -.00067 -.00234 .00013 |
|
O2B .0889 .1834 .0659 .00875 .00235 .00657 .00214 .00458 .00072 |
|
O3A .3837 .4600 .6471 .00462 .00053 .01064 -.00127 .00464 .00372 |
|
O3B .6185 .0391 .8531 .00814 .00499 .00372 .00347 .00181 .00573 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 500 K |
|
_database_code_amcsd 0007509 |
|
7.0719 8.7464 6.5783 90 113.751 90 A2/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .6689 .5 .01819 .00317 .00842 .00039 |
|
Ti .5 .5 0 .01018 .00324 .00547 .00090 .00193 -.00047 |
|
Si .75 .6827 .5 .00547 .00164 .00279 .00092 |
|
O1 .75 .5703 0 .00472 .00301 .01120 .00356 |
|
O2A .9113 .5658 .6857 .00949 .00396 .00606 .00093 .00220 .00020 |
|
O3A .3829 .7108 .8974 .00807 .00274 .00767 .00096 .00365 .00121 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 600 K |
|
_database_code_amcsd 0007510 |
|
7.0730 8.7508 6.5824 90 113.729 90 A2/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .6690 .5 .01952 .00298 .00874 .00021 |
|
Ti .5 .5 0 .00915 .00303 .00644 .00088 .00209 -.00001 |
|
Si .75 .6827 .5 .00486 .00180 .00243 .00070 |
|
O1 .75 .5699 0 .00657 .00289 .01281 .00506 |
|
O2A .9104 .5665 .6846 .00951 .00421 .00567 .00086 .00183 -.00001 |
|
O3A .3828 .7106 .8976 .00767 .00297 .00912 .00103 .00379 .00124 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 700 K |
|
_database_code_amcsd 0007511 |
|
7.0726 8.7558 6.5859 90 113.699 90 A2/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .6692 .5 .01976 .00412 .01190 .00117 |
|
Ti .5 .5 0 .00967 .00404 .00743 .00059 .00246 -.00067 |
|
Si .75 .6819 .5 .00537 .00220 .00401 .00124 |
|
O1 .75 .5699 0 .00563 .00399 .01387 .00394 |
|
O2A .9099 .5677 .6827 .01022 .00504 .00797 .00124 .00239 .00069 |
|
O3A .3825 .7090 .8973 .00979 .00341 .01018 .00090 .00505 .00081 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007739 |
|
5.4139 5.6012 7.7769 90 90.183 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01234 .01058 .00980 .00007 .00043 -.00006 |
|
Na1 0 0 .5 .01907 .01714 .01560 -.00279 -.00015 .00219 |
|
Na2 -.0121 .4492 .2526 .02640 .02251 .02763 -.00478 .00075 .00036 |
|
F1 .1016 .0442 .2188 .02684 .02513 .01207 .00032 -.00368 -.00188 |
|
F2 .2278 .3267 .5450 .02001 .01993 .02650 -.00912 .00377 -.00025 |
|
F3 .1622 .2687 .9383 .02120 .01781 .02973 -.00597 .00077 .00602 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 373 K |
|
_database_code_amcsd 0007740 |
|
5.4306 5.6069 7.7944 90 90.155 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01247 .01059 .00988 .00007 .00044 -.00006 |
|
Na1 0 0 .5 .01929 .01716 .01572 -.00281 -.00013 .00220 |
|
Na2 -.0121 .4492 .2526 .02666 .02254 .02782 -.00480 .00078 .00036 |
|
F1 .1016 .0442 .2188 .02711 .02517 .01218 .00032 -.00369 -.00189 |
|
F2 .2278 .3267 .5450 .02025 .01995 .02668 -.00917 .00381 -.00025 |
|
F3 .1622 .2687 .9383 .02144 .01783 .02993 -.00599 .00079 .00604 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 473 K |
|
_database_code_amcsd 0007741 |
|
5.4544 5.6155 7.8220 90 90.118 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01445 .01304 .01227 -.00018 .00065 -.00026 |
|
Na1 0 0 .5 .02344 .02155 .01941 -.00373 -.00017 .00232 |
|
Na2 -.0111 .4510 .2521 .03310 .02923 .03424 -.00608 .00130 .00122 |
|
F1 .0998 .0432 .2184 .03351 .03298 .01463 .00059 -.00371 -.00283 |
|
F2 .2286 .3266 .5442 .02516 .02502 .03253 -.01167 .00488 .00053 |
|
F3 .1630 .2678 .9398 .02678 .02256 .03817 -.00775 .00202 .00754 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 573 K |
|
_database_code_amcsd 0007742 |
|
5.4766 5.6227 7.8461 90 90.089 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01613 .01573 .01457 -.00051 -.00011 -.00040 |
|
Na1 0 0 .5 .02796 .02697 .02514 -.00450 -.00108 .00241 |
|
Na2 -.0096 .4542 .2519 .03989 .03667 .04245 -.00621 -.00067 .00024 |
|
F1 .0967 .0418 .2182 .04174 .04682 .01739 .00146 -.00569 -.00507 |
|
F2 .2299 .3264 .5433 .02909 .03345 .04014 -.01292 .00537 -.00037 |
|
F3 .1640 .2680 .9413 .03321 .02779 .04851 -.01068 -.00001 .00770 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 673 K |
|
_database_code_amcsd 0007743 |
|
5.5022 5.6284 7.8725 90 90.055 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01945 .01900 .01648 -.00025 .00024 -.00100 |
|
Na1 0 0 .5 .03430 .03111 .02897 -.00549 -.00115 .00182 |
|
Na2 -.0093 .4576 .2517 .04924 .04434 .04934 -.00780 .00013 .00104 |
|
F1 .0944 .0398 .2180 .05013 .05849 .02056 .00215 -.00719 -.00530 |
|
F2 .2310 .3262 .5423 .03498 .03957 .04757 -.01588 .00704 -.00164 |
|
F3 .1651 .2668 .9430 .04057 .03349 .05550 -.01306 .00131 .00830 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 800 K |
|
_database_code_amcsd 0007744 |
|
5.5395 5.6378 7.9085 90 90.011 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02440 .02331 .02191 .00044 -.00004 .00027 |
|
Na1 0 0 .5 .04294 .04042 .03838 -.00589 -.00093 .00132 |
|
Na2 -.0075 .4645 .2510 .06223 .05993 .06305 -.00725 .00058 .00153 |
|
F1 .0888 .0342 .2179 .06940 .08527 .02738 .00166 -.00963 -.00789 |
|
F2 .2335 .3250 .5399 .04816 .05065 .06356 -.02192 .00990 -.00340 |
|
F3 .1679 .2646 .9476 .05498 .04227 .07949 -.01621 .00266 .01558 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 820 K |
|
Note: beta angle has been altered in order to reproduce bond lengths |
|
_database_code_amcsd 0007745 |
|
5.5443 5.6391 7.9127 90 90.098 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02405 .02436 .02194 .00052 -.00013 -.00005 |
|
Na1 0 0 .5 .04382 .04116 .04030 -.00662 -.00035 .00070 |
|
Na2 -.0074 .4657 .2511 .06227 .06293 .06527 -.00784 .00090 .00238 |
|
F1 .0873 .0331 .2177 .07062 .09145 .02857 .00344 -.00926 -.00786 |
|
F2 .2341 .3247 .5399 .04837 .05190 .06694 -.02314 .01093 -.00289 |
|
F3 .1680 .2642 .9486 .05589 .04528 .07890 -.01709 .00129 .01477 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 840 K |
|
_database_code_amcsd 0007746 |
|
5.5558 5.6437 7.9263 90 90.001 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02563 .02502 .02326 .00082 .00040 .00045 |
|
Na1 0 0 .5 .04577 .04314 .04277 -.00544 -.00116 .00212 |
|
Na2 -.0072 .4675 .2509 .06496 .06740 .06875 -.00792 .00129 .00306 |
|
F1 .0858 .0317 .2179 .07351 .09534 .03171 .00326 -.00877 -.00838 |
|
F2 .2351 .3240 .5388 .04939 .05567 .07315 -.02429 .01265 -.00352 |
|
F3 .1684 .2637 .9500 .05921 .04693 .08735 -.01838 .00123 .01652 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 860 K |
|
_database_code_amcsd 0007747 |
|
5.5659 5.6420 7.9322 90 89.989 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02525 .02643 .02471 .00104 -.00011 .00038 |
|
Na1 0 0 .5 .04714 .04335 .04392 -.00400 -.00164 .00102 |
|
Na2 -.0065 .4694 .2520 .06677 .07038 .07084 -.00877 -.00089 .00240 |
|
F1 .0838 .0313 .2170 .07780 .09965 .03284 .00312 -.01190 -.00855 |
|
F2 .2356 .3231 .5387 .05290 .05871 .07926 -.02581 .01333 -.00187 |
|
F3 .1687 .2638 .9507 .06351 .04812 .09296 -.02010 .00034 .01992 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 880 K |
|
_database_code_amcsd 0007748 |
|
5.5732 5.6414 7.9365 90 89.990 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02643 .02647 .02491 .00150 .00038 -.00036 |
|
Na1 0 0 .5 .05031 .04616 .04514 -.00526 .00017 .00036 |
|
Na2 -.0060 .4715 .2517 .07099 .07352 .07286 -.00949 .00010 .00177 |
|
F1 .0816 .0295 .2172 .08614 .10322 .03367 .00525 -.01038 -.00778 |
|
F2 .2374 .3224 .5388 .05455 .06488 .08424 -.02609 .01380 -.00251 |
|
F3 .1704 .2628 .9521 .06731 .05133 .09447 -.02153 -.00110 .01937 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 890 K |
|
_database_code_amcsd 0007749 |
|
5.6323 5.6270 7.9580 90 90 90 Immm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02372 .02176 .02917 0 0 0 |
|
Na1 0 0 .5 .10646 .04986 .04427 0 0 0 |
|
Na2 0 .5 .2515 .10782 .07195 .08872 0 0 0 |
|
F1 0 0 .2192 .26249 .19499 .02296 0 0 0 |
|
F2 .2335 .2166 0 .15988 .11268 .21482 -.07917 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 900 K |
|
_database_code_amcsd 0007750 |
|
5.6333 5.6273 7.9619 90 90 90 Immm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .03741 .02865 .03294 0 0 0 |
|
Na1 0 0 .5 .11585 .05430 .04519 0 0 0 |
|
Na2 0 .5 .2501 .12100 .07360 .08645 0 0 0 |
|
F1 0 0 .2186 .35950 .16307 .02584 0 0 0 |
|
F2 .2335 .2160 0 .17059 .11553 .20592 -.07980 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
| |
Physics and Chemistry of Minerals 22 (1995) 300-310 |
|
High temperature single crystal X-ray diffraction studies |
|
of the ortho-proto phase transition in enstatite, Mg2Si2O6 at 1360 K |
|
Sample: T = 296 K |
|
_database_code_amcsd 0007919 |
|
18.251 8.814 5.181 90 90 90 Pbca |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3758 .6537 .8660 .423 .0004 .0015 .0031 .0000 -.0002 .0002 |
|
Mg2 .3768 .4869 .3590 .605 .0005 .0022 .0045 -.0001 -.0003 .0002 |
|
SiA .2717 .3415 .0505 .330 .0003 .0012 .0025 .0000 .0000 -.0002 |
|
SiB .4735 .3374 .7983 .320 .0002 .0011 .0027 .0000 -.0001 .0001 |
|
O1A .1834 .3400 .0356 .463 .0003 .0019 .0039 .0000 .0001 -.0001 |
|
O1B .5625 .3403 .8002 .459 .0003 .0019 .0043 .0001 .0000 .0001 |
|
O2A .3108 .5027 .0432 .542 .0005 .0014 .0052 -.0002 .0000 -.0001 |
|
O2B .4327 .4833 .6896 .528 .0005 .0016 .0035 .0002 -.0001 .0005 |
|
O3A .3032 .2226 -.1679 .534 .0004 .0024 .0032 .0000 .0000 -.0010 |
|
O3B .4475 .1955 .6040 .512 .0004 .0019 .0037 -.0001 .0001 -.0006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
| |
Physics and Chemistry of Minerals 22 (1995) 300-310 |
|
High temperature single crystal X-ray diffraction studies |
|
of the ortho-proto phase transition in enstatite, Mg2Si2O6 at 1360 K |
|
Sample: T = 900 K |
|
_database_code_amcsd 0007920 |
|
18.341 8.889 5.219 90 90 90 Pbca |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3754 .6521 .8731 1.257 .0010 .0043 .0095 -.0001 -.0004 .0000 |
|
Mg2 .3766 .4872 .3664 1.756 .0015 .0059 .0128 -.0003 .0011 .0009 |
|
SiA .2719 .3409 .0552 .879 .0006 .0031 .0073 -.0002 .0000 -.0003 |
|
SiB .4743 .3377 .7936 .878 .0006 .0032 .0075 .0001 -.0002 .0000 |
|
O1A .1839 .3395 .0427 1.208 .0007 .0049 .0108 .0001 .0001 .0005 |
|
O1B .5629 .3411 .7955 1.197 .0006 .0053 .0105 .0001 .0000 .0002 |
|
O2A .3111 .5001 .0527 1.495 .0012 .0040 .0143 -.0007 -.0001 .0012 |
|
O2B .4333 .4838 .6939 1.523 .0013 .0046 .0130 .0007 -.0003 .0015 |
|
O3A .3028 .2258 -.1680 1.476 .0010 .0060 .0106 .0002 -.0001 -.0030 |
|
O3B .4485 .1998 .5956 1.426 .0011 .0055 .0099 -.0003 -.0001 -.0029 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
| |
Physics and Chemistry of Minerals 22 (1995) 300-310 |
|
High temperature single crystal X-ray diffraction studies |
|
of the ortho-proto phase transition in enstatite, Mg2Si2O6 at 1360 K |
|
Sample: T = 1200 K |
|
_database_code_amcsd 0007921 |
|
18.413 8.929 5.246 90 90 90 Pbca |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3753 .6514 .8780 1.758 .0014 .0061 .0129 .0000 -.0006 .0001 |
|
Mg2 .3762 .4876 .3725 2.518 .0022 .0080 .0183 -.0005 -.0022 .0018 |
|
SiA .2720 .3403 .0590 1.226 .0009 .0043 .0097 -.0003 .0000 -.0003 |
|
SiB .4749 .3380 .7895 1.214 .0008 .0044 .0102 .0002 -.0003 .0002 |
|
O1A .1844 .3396 .0484 1.734 .0011 .0065 .0144 .0001 .0000 .0004 |
|
O1B .5629 .3420 .7915 1.702 .0010 .0069 .0145 .0001 -.0003 .0002 |
|
O2A .3109 .4992 .0572 2.054 .0016 .0056 .0197 -.0011 -.0006 .0013 |
|
O2B .4337 .4847 .6974 2.05 .0017 .0064 .0170 .0010 -.0003 .0024 |
|
O3A .3025 .2273 -.1660 2.071 .0012 .0095 .0143 .0002 -.0003 -.0046 |
|
O3B .4490 .2037 .5875 2.101 .0014 .0082 .0159 -.0003 -.0001 -.0043 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Yang H, Ghose S |
| |
Physics and Chemistry of Minerals 22 (1995) 300-310 |
|
High temperature single crystal X-ray diffraction studies |
|
of the ortho-proto phase transition in enstatite, Mg2Si2O6 at 1360 K |
|
Sample: T = 1360 K |
|
_database_code_amcsd 0007922 |
|
18.456 8.960 5.270 90 90 90 Pbca |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .3753 .6510 .8841 2.629 .0025 .0073 .0191 .0003 -.0007 .0001 |
|
Mg2 .3765 .4878 .3791 3.736 .0040 .0097 .0240 -.0010 -.0013 .0021 |
|
SiA .2710 .3397 .0642 2.318 .0026 .0058 .0143 .0002 -.0001 -.0016 |
|
SiB .4761 .3385 .7842 2.095 .0022 .0053 .0143 .0004 -.0005 .0014 |
|
O1A .1832 .3401 .0564 2.296 .0008 .0100 .0229 .0004 -.0020 .0024 |
|
O1B .5638 .3428 .7859 1.878 .0004 .0087 .0213 -.0001 -.0006 -.0017 |
|
O2A .3116 .4980 .0626 3.066 .0032 .0064 .0249 -.0015 -.0009 .0009 |
|
O2B .4356 .4858 .7005 2.772 .0024 .0082 .0213 .0007 -.0007 .0004 |
|
O3A .3020 .2280 -.1629 2.321 .0003 .0141 .0181 .0006 .0010 -.0030 |
|
O3B .4499 .2099 .5761 3.172 .0019 .0134 .0241 -.0004 .0003 -.0099 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Protoenstatite |
| |
Yang H, Ghose S |
| |
Physics and Chemistry of Minerals 22 (1995) 300-310 |
|
High temperature single crystal X-ray diffraction studies |
|
of the ortho-proto phase transition in enstatite, Mg2Si2O6 at 1360 K |
|
Sample: T = 1360 K |
|
_database_code_amcsd 0007923 |
|
9.306 8.886 5.360 90 90 90 Pbcn |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .1003 .7500 2.260 .0075 .0073 .0164 -.0012 |
|
Mg2 0 .2621 .2500 2.776 .0087 .0092 .0211 -.0013 |
|
SiA .2928 .0901 .0742 1.525 .0043 .0052 .0126 -.0008 .0003 .0006 |
|
O1A .1184 .0947 .0793 2.120 .0042 .0084 .0198 .0001 -.0005 -.0015 |
|
O2A .3775 .2454 .0672 2.837 .0098 .0074 .0242 -.0047 -.0008 .0001 |
|
O3A .3489 .9847 .3071 3.119 .0059 .0157 .0205 .0001 .0001 .0079 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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