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Cordierite |
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Daniels P |
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American Mineralogist 77 (1992) 407-411 |
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Structural effects of the incorporation of large-radius alkalis in high |
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cordierite |
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_database_code_amcsd 0001448 |
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9.801 9.801 9.381 90 90 120 P6/mcc |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 1/3 2/3 .25 0.0119 0.0119 0.0179 .00595 0 0 |
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Al1 .5 .5 .25 .927 0.0096 0.0096 0.0129 0.0048 0 0 |
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Si1 .5 .5 .25 .073 0.0096 0.0096 0.0129 0.0048 0 0 |
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Al2 .3735 .2663 0 .25 0.0115 0.0092 0.0143 0.0062 0 0 |
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Si2 .3735 .2663 0 .75 0.0115 0.0092 0.0143 0.0062 0 0 |
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O1 .4844 .3489 .1439 0.0163 0.0132 0.0169 0.0090 -.0028 -.0001 |
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O2 .2299 .3070 0 0.0196 0.0232 0.0312 0.0155 0 0 |
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Cs 0 0 .25 .281 0.0406 0.0406 0.0558 0.0203 0 0 |
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Eucryptite |
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Daniels P, Fyfe C A |
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American Mineralogist 86 (2001) 279-283 |
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Al, Si order in the crystal structure of alpha-eucryptite (LiAlSiO4) |
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_database_code_amcsd 0002630 |
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13.532 13.532 9.044 90 90 120 R3 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Li1 -.0172 -.8111 -.7486 .0176 .0197 .0132 .0088 .0012 .0027 |
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Li2 .0208 .8117 .7535 .0163 .0148 .0150 .0069 -.0011 -.0013 |
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Si1 .53003 .87978 .74976 .0098 .0100 .0092 .00512 -.00023 -.00025 |
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Al1 -.53033 -.88160 -.74912 .0105 .0103 .0091 .00537 -.00011 -.00008 |
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Si2 .87557 .34416 .91628 .01036 .0095 .0091 .00498 -.00031 .00011 |
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Al2 -.87508 -.34475 -.91580 .0106 .0098 .0094 .00519 -.00023 -.00011 |
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O1 -.75287 -.20991 -.89041 .0118 .0117 .0107 .0035 -.0014 -.0011 |
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O2 .76554 .21616 .89841 .0120 .0110 .0111 .0033 -.0016 -.0009 |
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O3 -.73280 -.19912 -.59329 .0129 .0120 .0093 .0047 -.0001 .0000 |
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O4 .73246 .19928 .57644 .0126 .0117 .0087 .0044 .0003 -.0002 |
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O5 -.10448 -.88798 -.93692 .0118 .0113 .0109 .0035 .0010 .0013 |
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O6 .09633 .88060 .94630 .0126 .0112 .0108 .0036 .0016 .0008 |
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O7 -.66426 -.00862 -.74899 .0108 .0100 .0139 .0048 -.0001 .0000 |
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O8 .65458 -.00374 .74982 .0106 .0099 .0137 .0044 .0005 .0003 |
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Eucryptite |
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Daniels P, Fyfe C A |
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American Mineralogist 86 (2001) 279-283 |
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Al, Si order in the crystal structure of alpha-eucryptite (LiAlSiO4) |
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Not the correct model |
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_database_code_amcsd 0002631 |
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13.532 13.532 9.044 90 90 120 R-3 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Li .0204 .8132 .7515 .022 .017 .022 .007 -.002 .002 |
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Si1 .53030 .88076 .74951 .5 .0108 .0106 .0094 .0056 -.0002 -.0003 |
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Al1 .53030 .88076 .74951 .5 .0108 .0106 .0094 .0056 -.0002 -.0003 |
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Si2 .87526 .34430 .91608 .5 .0107 .0097 .0095 .0050 -.0004 .0000 |
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Al2 .87526 .34430 .91608 .5 .0107 .0097 .0095 .0050 -.0004 .0000 |
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O1 .7593 .2131 .8944 .0197 .0133 .0108 .0076 .0022 .0011 |
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O2 .7329 .1993 .5846 .0119 .0105 .0179 .0037 .0007 -.0001 |
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O3 .1005 .8843 .9413 .0145 .0141 .0119 .0059 -.0020 -.0016 |
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O4 .6592 .0026 .7495 .0130 .0176 .0148 .0100 .0000 .0001 |
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Al3Si2O7(OH)3 |
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Daniels P, Wunder B |
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European Journal of Mineralogy 8 (1996) 1283-1292 |
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Al3Si2O7(OH)3, phase Pi (formerly piezotite): Crystal structure |
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of a synthetic high-pressure silicate rediscovered |
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_database_code_amcsd 0006634 |
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6.0885 7.2832 7.7234 115.71 88.85 92.89 P1 |
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atom x y z Uiso |
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Al1 -.2841 .2527 -.0076 .0050 |
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Al2 .2841 -.2527 .0076 .0050 |
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Al3 -.3544 .3503 .3951 .0040 |
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Al4 .3494 -.3477 -.3928 .0040 |
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Al5 .1445 -.1511 .3932 .0039 |
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Al6 -.1501 .1509 -.3989 .0039 |
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Si1 .3627 .2754 -.2923 .0034 |
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Si2 -.3683 -.2737 .2872 .0034 |
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Si3 -.1445 -.2262 -.2960 .0035 |
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Si4 .1358 .2180 .2924 .0035 |
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O1 -.3040 .4884 .2306 .0045 |
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O2 .2878 -.4933 -.2267 .0045 |
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O3 .2003 -.0141 .2311 .0038 |
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O4 -.2218 .0062 -.2334 .0038 |
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O5 -.3739 .1399 .1535 .0040 |
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O6 .3478 -.1353 -.1518 .0040 |
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O7 .1268 -.3603 .1496 .0045 |
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O8 -.1513 .3642 -.1537 .0045 |
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O9 .4296 .2388 -.1047 .0050 |
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O10 -.4387 -.2581 .0948 .0050 |
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O11 -.0797 -.2446 -.0962 .0051 |
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O12 .0559 .2424 .0999 .0051 |
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O13 -.4340 .2071 -.4480 .0028 |
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O14 .4195 -.2276 .4332 .0028 |
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O15 .0649 -.2867 -.4355 .0043 |
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O16 -.0783 .2781 .4382 .0043 |
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O17 .3354 .3858 .4006 .0038 |
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O18 -.3474 -.3932 -.3943 .0038 |
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O19 -.1634 -.1136 .4013 .0035 |
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O20 .1545 .1105 -.3912 .0035 |
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H1 .4830 .0881 .1796 |
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H2 -.5052 -.0870 -.1797 |
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H3 -.0145 -.4099 .1762 |
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H4 -.0064 .4112 -.1778 |
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H5 -.2020 -.2492 -.0311 |
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H6 .1821 .2412 .0308 |
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Pseudosinhalite |
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Daniels P, Krosse S, Werding G, Schreyer W |
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Contributions to Mineralogy and Petrology 128 (1997) 261-271 |
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"Pseudosinhalite", a new hydrous MgAl-borate: synthesis, phase characterization, |
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crystal structure, and PT-stability |
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Locality: synthetic |
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_database_code_amcsd 0012323 |
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7.455 4.330 9.825 90 110.68 90 P2_1/c |
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atom x y z occ Uiso |
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AlM1 0 0 0 .0049 |
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AlM2 -.19293 .01587 -.32576 .9 .0043 |
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MgM2 -.19293 .01587 -.32576 .1 .0043 |
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AlM3 -.42210 .00736 -.11008 .1 .0048 |
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MgM3 -.42210 .00736 -.11008 .9 .0048 |
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B .2061 .0867 -.3618 .0053 |
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O1 -.2057 .2539 -.13410 .0060 |
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O2 -.3826 -.2762 -.24905 .0060 |
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O3 -.0370 -.2668 -.16062 .0062 |
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O4 -.2030 -.2501 .00070 .0056 |
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O5 -.4157 .2535 -.45081 .0068 |
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H 1/2 .411 0 .5 .028 |
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F4 H8 N2 O Ti |
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Patarin J, Marcuccilli-Hoffner F, Kessler H, Daniels P |
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European Journal of Solid State and Inorganic Chemistry 31 (1994) 501-511 |
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Synthesis and structure determination of (N H4)2 Ti F4 O |
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_cod_database_code 1004024 |
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_database_code_amcsd 0012590 |
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6.3245 7.5422 11.0095 90 90.12 90 P2_1/m |
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atom x y z |
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Ti1 0 0 0 |
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Ti2 .5 .5 .5 |
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O1 .0769 .25 .0126 |
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O2 .5751 .25 .4874 |
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F1 .2285 .0496 .4359 |
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F2 .7286 .0496 .0643 |
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F3 .8928 .0338 .8407 |
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F4 .3931 .4660 .6593 |
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N1 .4216 .25 .1943 |
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N2 .9205 .25 .3041 |
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N3 .5070 .25 .8624 |
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N4 .0076 .25 .6390 |
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H1 .436 .153 .244 |
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H2 .537 .25 .158 |
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H3 .279 .25 .153 |
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