|
Dolomite |
 |
Steinfink H, Sans F J |
| |
American Mineralogist 44 (1959) 679-682 |
|
Refinement of the crystal structure of dolomite |
|
_database_code_amcsd 0000086 |
|
4.815 4.815 16.119 90 90 120 R-3 |
|
atom x y z Biso |
|
Ca 0 0 0 .37 |
|
Mg 0 0 .5 .20 |
|
C 0 0 .2435 .62 |
|
O .2374 -.0347 .2440 .59 |
|
|
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| |
|
Phlogopite |
|
Steinfink H |
 |
American Mineralogist 47 (1962) 886-889 |
|
Crystal structure of a trioctahedral mica: Phlogopite |
|
_database_code_amcsd 0000114 |
|
5.36 9.29 10.41 90 100.0 90 C2/m |
|
atom x y z occ Biso |
|
K 0 0 0 .90 2.22 |
|
Mn 0 0 0 .10 2.22 |
|
Mg1 0 .5 .5 1.39 |
|
Mg2 0 .8333 .5 1.39 |
|
Si .5766 .1679 .2261 .75 2.42 |
|
Fe .5766 .1679 .2261 .25 2.73 |
|
O1 .8338 .2229 .1692 2.79 |
|
O2 .6273 .1682 .3900 2.79 |
|
O3 .4963 0 .1700 2.79 |
|
OH4 .1354 0 .3955 2.79 |
|
|
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| |
|
Vermiculite |
|
Haase D J, Weiss E J, Steinfink H |
|
American Mineralogist 48 (1963) 261-270 |
|
The crystal structure of a hexamethylene-diamine-vermiculite complex |
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_database_code_amcsd 0000122 |
|
5.33 9.18 17.12 90 97.0 90 C2 |
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atom x y z |
|
Mg1 0 0 0 |
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Mg2 0 .333 0 |
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Mg3 0 .667 0 |
|
Si1 .3967 .9920 .1607 |
|
Si2 .3967 .3330 .1607 |
|
Ob .3579 .9920 .0624 |
|
Ob .3579 .3480 .0624 |
|
Ob .3579 .6617 .0624 |
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O1 .4322 .1775 .1775 |
|
O2 .1482 .4040 .1960 |
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O3 .1482 .9290 .1960 |
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N1 .3200 .1600 .3300 |
|
C1 .1500 .1875 .3925 |
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C2 .1300 .3475 .4035 |
|
C3 -.0400 .3750 .4690 |
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C4 -.0600 .5350 .4800 |
|
C5 -.2300 .5625 .5455 |
|
C6 .75 .7225 .5565 |
|
N2 -.4200 .75 .6190 |
|
|
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| |
|
Ferro-axinite |
|
Swinnea J S, Steinfink H, Rendon-DiazMiron L E, Enciso de la Vega S |
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American Mineralogist 66 (1981) 428-431 |
|
The crystal structure of a Mexican axinite |
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_database_code_amcsd 0000831 |
|
7.1437 9.1898 8.9529 91.857 98.188 77.359 P-1 |
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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) |
|
Ca1 .74651 .34816 .39493 .00234 .00147 .00191 -.00040 -.00030 .00028 |
|
Ca2 .18294 .10044 .08371 .00364 .00185 .00182 -.00093 -.00073 .00047 |
|
Fe .76770 .59145 .11264 .550 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Mn .76770 .59145 .11264 .130 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Mg .76770 .59145 .11264 .185 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Ti .76770 .59145 .11264 .005 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
K .76770 .59145 .11264 .022 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Na .76770 .59145 .11264 .065 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Al1 .05263 .80053 .25405 .00153 .00094 .00092 -.00041 .00001 .00002 |
|
Al2 .35181 .93599 .42106 .893 .00135 .00089 .00091 -.00047 -.00011 -.00008 |
|
Fe2 .35181 .93599 .42106 .107 .00135 .00089 .00091 -.00047 -.00011 -.00008 |
|
B .4615 .6344 .2870 .00177 .00125 .00138 -.00013 -.00015 .00002 |
|
H .9895 .9604 .6299 2.37 |
|
Si1 .21049 .44986 .23373 .00202 .00100 .00110 -.00043 -.00013 .00007 |
|
Si2 .21891 .27461 .52317 .00149 .00099 .00107 -.00041 -.00005 .00003 |
|
Si3 .69874 .25668 .01148 .00200 .00163 .00100 -.00020 .00005 .00016 |
|
Si4 .64154 .01907 .23042 .00163 .00113 .00103 -.00046 .00011 .00000 |
|
O1 .0533 .6031 .1900 .00294 .00122 .00206 -.00042 -.00016 .00002 |
|
O2 .2317 .3388 .0949 .00446 .00187 .00215 -.00074 .00023 -.00041 |
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O3 .4188 .4869 .3119 .00250 .00145 .00210 -.00082 -.00035 .00030 |
|
O4 .1356 .3716 .3692 .00353 .00299 .00194 -.00106 -.00022 .00141 |
|
O5 .0213 .2425 .5639 .00255 .00203 .00150 -.00080 .00021 .00029 |
|
O6 .3265 .3803 .6448 .00171 .00160 .00202 .00039 -.00043 -.00037 |
|
O7 .3810 .1275 .4958 .00205 .00119 .00174 -.00036 .00016 -.00025 |
|
O8 .5347 .3437 .8769 .00281 .00199 .00135 -.00018 .00033 .00030 |
|
O9 .8762 .1554 .9337 .00255 .00172 .00151 -.00022 .00029 .00005 |
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O10 .7683 .3680 .1386 .00401 .00213 .00182 -.00063 .00016 -.00021 |
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O11 .6038 .1348 .0874 .00380 .00246 .00206 -.00102 .00012 .00093 |
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O12 .4360 .9813 .2442 .00265 .00180 .00151 -.00084 .00020 .00017 |
|
O13 .7211 .0995 .3847 .00259 .00167 .00144 -.00086 .00014 -.00010 |
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O14 .7937 .8740 .1775 .00223 .00192 .00178 -.00032 .00004 .00031 |
|
O15 .3251 .7461 .3546 .00198 .00134 .00148 -.00049 .00020 -.00033 |
|
O16 .0968 .9955 .3223 .00220 .00161 .00174 -.00041 .00053 -.00038 |
|
|
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|
| |
|
Axinite-(Fe) |
|
Swinnea J S, Steinfink H, Rendon-DiazMiron L E, Enciso de la Vega S |
|
American Mineralogist 66 (1981) 428-431 |
|
The crystal structure of a Mexican axinite |
|
_database_code_amcsd 0000832 |
|
7.1437 9.1898 8.9529 91.857 98.188 77.359 P-1 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .74651 .34816 .39493 .00234 .00147 .00191 -.00040 -.00030 .00028 |
|
Ca2 .18294 .10044 .08371 .00364 .00185 .00182 -.00093 -.00073 .00047 |
|
Fe .76770 .59145 .11264 .550 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Mn .76770 .59145 .11264 .130 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Mg .76770 .59145 .11264 .185 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Ti .76770 .59145 .11264 .005 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
K .76770 .59145 .11264 .022 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Na .76770 .59145 .11264 .065 .00210 .00245 .00196 -.00068 .00007 .00059 |
|
Al1 .05263 .80053 .25405 .00153 .00094 .00092 -.00041 .00001 .00002 |
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Al2 .35181 .93599 .42106 .893 .00135 .00089 .00091 -.00047 -.00011 -.00008 |
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Fe2 .35181 .93599 .42106 .107 .00135 .00089 .00091 -.00047 -.00011 -.00008 |
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B .4615 .6344 .2870 .00177 .00125 .00138 -.00013 -.00015 .00002 |
|
H .9895 .9604 .6299 2.37 |
|
Si1 .21049 .44986 .23373 .00202 .00100 .00110 -.00043 -.00013 .00007 |
|
Si2 .21891 .27461 .52317 .00149 .00099 .00107 -.00041 -.00005 .00003 |
|
Si3 .69874 .25668 .01148 .00200 .00163 .00100 -.00020 .00005 .00016 |
|
Si4 .64154 .01907 .23042 .00163 .00113 .00103 -.00046 .00011 .00000 |
|
O1 .0533 .6031 .1900 .00294 .00122 .00206 -.00042 -.00016 .00002 |
|
O2 .2317 .3388 .0949 .00446 .00187 .00215 -.00074 .00023 -.00041 |
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O3 .4188 .4869 .3119 .00250 .00145 .00210 -.00082 -.00035 .00030 |
|
O4 .1356 .3716 .3692 .00353 .00299 .00194 -.00106 -.00022 .00141 |
|
O5 .0213 .2425 .5639 .00255 .00203 .00150 -.00080 .00021 .00029 |
|
O6 .3265 .3803 .6448 .00171 .00160 .00202 .00039 -.00043 -.00037 |
|
O7 .3810 .1275 .4958 .00205 .00119 .00174 -.00036 .00016 -.00025 |
|
O8 .5347 .3437 .8769 .00281 .00199 .00135 -.00018 .00033 .00030 |
|
O9 .8762 .1554 .9337 .00255 .00172 .00151 -.00022 .00029 .00005 |
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O10 .7683 .3680 .1386 .00401 .00213 .00182 -.00063 .00016 -.00021 |
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O11 .6038 .1348 .0874 .00380 .00246 .00206 -.00102 .00012 .00093 |
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O12 .4360 .9813 .2442 .00265 .00180 .00151 -.00084 .00020 .00017 |
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O13 .7211 .0995 .3847 .00259 .00167 .00144 -.00086 .00014 -.00010 |
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O14 .7937 .8740 .1775 .00223 .00192 .00178 -.00032 .00004 .00031 |
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O15 .3251 .7461 .3546 .00198 .00134 .00148 -.00049 .00020 -.00033 |
|
O16 .0968 .9955 .3223 .00220 .00161 .00174 -.00041 .00053 -.00038 |
|
|
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|
| |
|
Vonsenite |
|
Swinnea J S, Steinfink H |
|
American Mineralogist 68 (1983) 827-832 |
|
Crystal structure and Mossbauer spectrum of vonsenite, 2FeO*FeBO3 |
|
_database_code_amcsd 0000909 |
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9.463 12.305 3.0727 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) |
|
Fe1 0 0 .0 .0012 .00077 0.0223 -.00033 0 0 |
|
Fe2 .5 0 .5 .0041 .00074 0.0140 -.00065 0 0 |
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Fe3 .0004 .27416 .0 .00126 .00070 0.0193 0.00018 0 0 |
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Fe4 .7443 .38768 .5 .00133 .00089 0.0144 0.00023 0 0 |
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B1 .2683 .3608 .5 .0030 .0008 0.0119 -.0007 0 0 |
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O1 .8431 .0422 .5 .0014 .0007 0.0277 -.0002 0 0 |
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O2 .3876 .0787 .0 .0015 .0008 0.0222 0.0003 0 0 |
|
O3 .6227 .1382 .5 .0012 .0006 0.0276 -.0004 0 0 |
|
O4 .1129 .1409 .0 .0011 .0007 0.0261 0.0001 0 0 |
|
O5 .8402 .2365 .5 .0011 .0009 0.0259 -.0002 0 0 |
|
|
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|
| |
|
Fuloppite |
|
Swinnea J S, Tenorio A J, Steinfink H |
|
American Mineralogist 70 (1985) 1056-1058 |
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Sb10S15, a Pb-free analogue of fueloeppite, Pb3Sb8S15 |
|
_database_code_amcsd 0001002 |
|
13.393 11.717 16.737 90 93.8 90 C2/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sb1 .3755 .145 .4952 .0257 .0308 .0267 -.0036 .0068 -.0013 |
|
Sb2 .4091 .1811 .1536 .0211 .0228 .0200 .0027 .0011 .0013 |
|
Sb3 .0884 .0523 .415 .852 .0492 .0342 .0451 -.0053 .0238 -.0146 |
|
Sb4 .1415 .2495 .0637 .0160 .0279 .0181 .0014 -.0002 -.0025 |
|
Sb5 .3027 .4445 .341 .773 .0483 .0600 .0420 -.0141 .0194 -.0211 |
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Sb6 0 .3977 .25 .58 .0497 .0434 .0796 0 -.0144 0 |
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S1 .352 .0442 .251 .0574 .0256 .0264 -.0018 .0028 .0065 |
|
S2 0 .8109 .25 .0209 .0283 .0297 0 -.0075 0 |
|
S3 .264 .0264 .0364 .0240 .0199 .0317 .0018 .0054 .0055 |
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S4 .1912 .2464 .395 .0243 .0263 .0329 -.0006 .0034 -.0090 |
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S5 .4656 .364 .4619 .0240 .0227 .0255 .0036 .0006 -.0025 |
|
S6 .0284 .4136 .0878 .0200 .0226 .0211 -.0005 -.0025 -.0055 |
|
S7 .0732 .1295 .1677 .0243 .0257 .0217 -.0031 .0023 .0022 |
|
S8 .2739 .3207 .1618 .0196 .0296 .0262 .0014 -.0075 -.0079 |
|
|
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| |
|
Dolomite |
|
Miser D E, Swinnea J S, Steinfink H |
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American Mineralogist 72 (1987) 188-193 |
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TEM observations and X-ray crystal-structure refinement of a twinned dolomite |
|
with a modulated microstructure |
|
_database_code_amcsd 0001065 |
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4.811 4.811 16.047 90 90 120 R-3 |
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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) |
|
Ca 0 0 0 .0108 .0108 .0113 .0054 0 0 |
|
Mg 0 0 .5 .0069 .0069 .0098 .00345 0 0 |
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C 0 0 .2430 .0099 .0099 .0080 .00495 0 0 |
|
O .2476 .9650 .2441 .0096 .0140 .0167 .0072 -.0023 -.0030 |
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|
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|
| |
|
Phillipsite-Na |
| |
Steinfink H |
 |
Acta Crystallographica 15 (1962) 644-651 |
|
The crystal structure of the zeolite, phillipsite |
|
Locality: pelagic sediments of the Pacific Ocean |
|
_database_code_amcsd 0009270 |
|
9.965 14.252 14.252 90 90 90 B2mb |
|
atom x y z occ Biso |
|
Na1 .0054 .25 .8600 .5 3.5 |
|
Na2 .3871 .1242 -.0001 .75 5.5 |
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K1 .0054 .25 .8600 .5 3.5 |
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Al1 .1517 .0165 .8920 .31 2.0 |
|
Si1 .1517 .0165 .8920 .69 2.0 |
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Al2 .8340 .0170 .8903 .31 2.0 |
|
Si2 .8340 .0170 .8903 .69 2.0 |
|
Al3 .3356 .8610 .2376 .31 2.1 |
|
Si3 .3356 .8610 .2376 .69 2.1 |
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Al4 .6477 .8597 .2366 .31 2.0 |
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Si4 .6477 .8597 .2366 .69 2.0 |
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O1 .8159 .0854 .1599 2.8 |
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O2 .7659 .1027 .8435 3.6 |
|
O3 .2519 .1012 .8514 3.2 |
|
O4 .1815 .0773 .1717 2.4 |
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O5 .9996 .0469 .8872 2.7 |
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O6 .5035 .8751 .2029 3.0 |
|
O7 .1945 0 0 2.0 |
|
O8 .7860 0 0 3.0 |
|
O9 .3187 .25 .7385 3.2 |
|
O10 .6972 .25 .7491 4.3 |
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Wat1 .5356 .25 .9848 6.6 |
|
Wat2 .6202 .1377 .0379 .5 5.2 |
|
Wat3 .5030 .1267 .1572 .5 6.6 |
|
Wat4 .3871 .1242 -.0001 .25 5.5 |
|
Wat5 .2000 .25 .0261 .5 1.9 |
|
Wat6 .8205 .25 .0263 .5 3.4 |
|
Wat7 .5368 .25 .8107 .5 6.6 |
|
|
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| |
|
Ba0.87 Bi K0.13 O3 |
| |
Wignacourt J, Swinnea J, Steinfink H, Goodenough J |
| |
Applied Physics Letters 53 (1988) 1753-1755 |
|
Oxygen atom thermal vibration anisotropy in Ba0.87 K0.13 Bi O3. |
|
_cod_database_code 1004099 |
|
_database_code_amcsd 0012034 |
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4.3223 4.3223 4.3223 90 90 90 Pm3m |
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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) |
|
Bi1 0 0 0 .435 .0075 .0075 .0075 0 0 0 |
|
Bi2 0 0 0 .565 .0075 .0075 .0075 0 0 0 |
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K1 .5 .5 .5 .13 .0138 .0138 .0138 0 0 0 |
|
Ba1 .5 .5 .5 .87 .0138 .0138 .0138 0 0 0 |
|
O1 .5 0 0 .0154 .0665 .0665 0 0 0 |
|
|
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| |
|
Ba2 O9 V3 |
| |
Dhaussy A, Abraham F, Mentre O, Steinfink H |
| |
Journal of Solid State Chemistry 126 (1996) 328-335 |
|
Crystal structure and characterization of Ba2 V3 O9: a vanadyl(IV) |
|
vanadate containing rutile-like chains of V O6 octahedra |
|
_cod_database_code 1004116 |
|
_database_code_amcsd 0013901 |
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9.302 5.969 8.118 90 113.96 90 P2_1/m |
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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) |
|
Ba1 .58821 .25 .19377 .0081 .0099 .0096 0 .0037 0 |
|
Ba2 .76547 .25 .78224 .0153 .0209 .0139 0 .0098 0 |
|
V1 .32357 .25 .52905 .0070 .0060 .0097 0 .0043 0 |
|
V2 .18540 .25 .92363 .0074 .0087 .0064 0 .0018 0 |
|
V3 .98928 .03453 .47520 .5 .0064 .0054 .0078 -.0013 .0021 -.0011 |
|
O1 .3047 .0236 -.0083 .0167 .0088 .0117 .0019 .0026 .0017 |
|
O2 .2088 .0050 .4918 .0074 .0081 .0180 -.0009 .0051 -.0010 |
|
O3 .4228 .25 .3991 .0348 .0276 .0311 0 .0278 0 |
|
O4 .0681 .25 .0310 .0171 .0566 .0154 0 .0110 0 |
|
O5 .4537 .25 .7435 .0102 .0166 .0155 0 -.0014 0 |
|
O6 .9283 .25 .3286 .0090 .0125 .0107 0 .0036 0 |
|
O7 .0618 .25 .6790 .0116 .0076 .0077 0 .0016 0 |
|
|
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| |
|
Fe1.75 O11 Pb V4.25 |
| |
Mentre O, Dhaussy A, Abraham F, Steinfink H |
| |
Journal of Solid State Chemistry 130 (1997) 223-233 |
|
Effect of iron substitution on the structural, electric, and magnetic |
|
properties in R-type Pb Fex V6-x O11, a frustrated system |
|
_cod_database_code 1004123 |
|
_database_code_amcsd 0013923 |
|
5.742 5.742 13.507 90 90 120 P6_3mc |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 1/3 2/3 .2214 .0162 .0162 .0140 .0081 0 0 |
|
V1 .5094 .4906 -.0003 .0085 .0085 .0407 .0042 0 0 |
|
V2 0 0 .1459 .75 .0002 .0002 .0055 .0001 0 0 |
|
Fe1 0 0 .1459 .25 .0002 .0002 .0055 .0001 0 0 |
|
V3 0 0 .3522 .5 .0048 .0048 .0029 .0012 .0015 -.0015 |
|
Fe2 0 0 .3522 .5 .0048 .0048 .0029 .0012 .0015 -.0015 |
|
Fe3 2/3 1/3 .2703 .0072 .0072 .0010 .0036 0 0 |
|
O1 .173 .827 .081 |
|
O2 .153 .847 .75 |
|
O3 .173 .827 .421 |
|
O4 2/3 1/3 .420 |
|
O5 2/3 1/3 .086 |
|
|
| Download AMC data (View Text File)
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| |
|
Bi O6 P Pb2 |
| |
Mizrahi A, Wignacourt J, Steinfink H |
| |
Journal of Solid State Chemistry 133 (1997) 516-521 |
|
Pb2 Bi O2 P O4, a new oxyphosphate |
|
_cod_database_code 1004125 |
|
_database_code_amcsd 0013943 |
|
5.930 9.079 11.473 90 90 90 Pnma |
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atom x y z occ |
|
Bi1 .2229 .75 .6491 |
|
Pb1 .2272 .0521 .8509 |
|
P1 .743 .25 -.0633 |
|
O1 .034 .096 .256 |
|
O2 .334 .25 .687 |
|
O3 .101 .121 .537 .5 |
|
O4 .33 .120 .494 .5 |
|
O5 -.01 .25 .5627 .5 |
|
O6 .42 .25 .481 .5 |
|
|
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|
| |
|
Bi O8 P Pb4 |
| |
Giraud S, Wignacourt J, Drache M, Nowogrocki G, Steinfink H |
| |
Journal of Solid State Chemistry 142 (1999) 80-88 |
|
The stereochemical effect of 6s2 lone-pair electrons: the crystal |
|
structure of a new lead bismuth oxyphosphate Pb4 Bi O4 P O4 |
|
_cod_database_code 1004143 |
|
_database_code_amcsd 0013955 |
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6.215 7.440 10.498 100.19 103.73 90.05 P-1 |
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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) |
|
Pb1 .2386 .0351 .70334 .0204 .0176 .0162 -.0015 .0056 .0015 |
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Pb2 .2321 .5641 .70344 .0203 .0199 .0164 .0046 .0047 .0045 |
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Pb3 .73302 -.3815 .96585 .0142 .0133 .0229 .0007 .0082 .0027 |
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Pb4 .7347 .1154 .9644 .0147 .0176 .0324 .0046 .0109 .0107 |
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Bi1 .3070 .2268 .4099 .0163 .0168 .0163 .0018 .0037 .0037 |
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P1 .768 .2945 .6821 .019 .013 .022 -.001 .006 .004 |
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O1 .650 .396 .078 |
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O2 .645 -.106 .085 |
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O3 .034 -.185 .743 |
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O4 .001 .306 .777 |
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O5 .484 .188 .254 |
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O6 .263 .563 .400 |
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O7 .735 .111 .590 |
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O8 .588 .308 .768 |
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| 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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| |
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