|
Augite |
 |
Clark J, Appleman D, Papike J |
| |
Mineralogical Society of America Special Paper 2 (1969) 31-50 |
|
Crystal-chemical characterization of clinopyroxenes based on eight new |
|
structure refinements |
|
_cod_database_code 1000035 |
|
_database_code_amcsd 0000001 |
|
9.699 8.844 5.272 90 106.97 90 C2/c |
|
atom x y z occ |
|
Na1 0 .2952 .25 .09 |
|
Ca1 0 .2952 .25 .616 |
|
Mg1 0 .9063 .25 .715 |
|
Mg2 0 .2952 .25 .187 |
|
Fe1 0 .2952 .25 .107 |
|
Fe2 0 .9063 .25 .103 |
|
Al1 0 .9063 .25 .182 |
|
Al2 .2896 .0924 .2353 .08 |
|
Ti1 .2896 .0924 .2353 .01 |
|
Si1 .2896 .0924 .2353 .91 |
|
O1 .1150 .0865 .1402 |
|
O2 .3647 .2530 .3260 |
|
O3 .3256 .0185 .0013 |
|
|
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|
| |
|
Murdochite |
|
Christ C L, Clark J R |
 |
American Mineralogist 40 (1955) 907-916 |
|
The crystal structure of murdochite |
|
disordered model |
|
_database_code_amcsd 0000075 |
|
9.210 9.210 9.210 90 90 90 Fm3m |
|
atom x y z occ |
|
Pb 0 0 0 |
|
Cu1 .5 .5 .5 .857 |
|
Cu2 0 .25 .25 .857 |
|
O1 .25 .25 .25 |
|
O2 .25 0 0 |
|
|
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|
| |
|
Murdochite |
|
Christ C L, Clark J R |
|
American Mineralogist 40 (1955) 907-916 |
|
The crystal structure of murdochite |
|
ordered model |
|
_database_code_amcsd 0000076 |
|
9.210 9.210 9.210 90 90 90 Fm-3m |
|
atom x y z |
|
Pb 0 0 0 |
|
Cu 0 .25 .25 |
|
O1 .25 .25 .25 |
|
O2 .25 0 0 |
|
|
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|
| |
|
Tunellite |
|
Clark J R |
|
American Mineralogist 49 (1964) 1549-1568 |
|
The crystal structure of tunellite, SrB6O9(OH)2.3H2O |
|
_database_code_amcsd 0000129 |
|
14.390 8.213 9.934 90 114.03 90 P2_1/a |
|
atom x y z Biso |
|
Sr .1621 .0562 .1949 1.23 |
|
B1 .1941 .1509 .8490 1.31 |
|
B2 .1940 .1561 .5854 .88 |
|
B3 .0429 .2475 .6248 1.24 |
|
B4 .1867 .4550 .2202 .75 |
|
B5 .2534 .3889 .4865 1.27 |
|
B6 .2513 .3883 .0221 1.20 |
|
O1 .1944 .0254 .9525 1.67 |
|
O2 .2028 .0376 .4823 1.83 |
|
OH3 .0501 .6806 .4257 1.99 |
|
Wat4 .9982 .1682 .2383 2.44 |
|
OH5 .0905 .5360 .1721 2.10 |
|
O6 .2417 .7988 .3989 1.46 |
|
O7 .2079 .3413 .3396 1.56 |
|
O8 .2382 .7853 .0815 1.53 |
|
O9 .1941 .3498 .1011 1.47 |
|
O10 .0889 .2117 .7728 1.28 |
|
O11 .0871 .2102 .5344 1.23 |
|
Wat12 .0208 .8401 .0676 1.59 |
|
Wat13 .1392 .5802 .7117 2.01 |
|
O14 .2272 .0828 .7338 1.06 |
|
|
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|
| |
|
Reedmergnerite |
|
Appleman D E, Clark J R |
|
American Mineralogist 50 (1965) 1827-1850 |
|
Crystal structure of reedmergnerite, a boron albite, and its relation to |
|
feldspar crystal chemistry |
|
_database_code_amcsd 0000139 |
|
7.833 12.360 6.803 93.308 116.352 92.055 C-1 |
|
atom x y z Biso |
|
Na .2586 .0075 .1332 1.22 |
|
B1o .0127 .1617 .2217 .38 |
|
Si1m .0059 .8100 .2097 .28 |
|
Si2o .7029 .1015 .3204 .31 |
|
Si2m .6847 .8644 .3547 .31 |
|
OA1 .0076 .1364 .0040 .56 |
|
OA2 .5929 .9812 .2758 .55 |
|
OBo .8455 .0995 .2126 .70 |
|
OBm .8163 .8347 .2335 .71 |
|
OCo .0064 .2762 .2725 .66 |
|
OCm .0289 .6799 .2070 .74 |
|
ODo .1900 .1200 .3815 .66 |
|
ODm .1922 .8682 .4172 .63 |
|
|
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|
| |
|
Omphacite |
|
Clark J R, Papike J J |
|
American Mineralogist 53 (1968) 840-868 |
|
Crystal-chemical characterization of omphacites |
|
_database_code_amcsd 0000175 |
|
9.596 8.771 5.265 90 106.93 90 P2 |
|
atom x y z occ Biso |
|
Si1A .2890 .0972 .9774 .17 |
|
Si2A .2881 .9135 .4820 .17 |
|
Si1C .2137 .5880 .0196 .17 |
|
Si2C .2103 .4027 .5232 .17 |
|
Mg1 0 .9122 0 .81 .2 |
|
Fe1 0 .9122 0 .19 .2 |
|
Al11 0 .1002 .5 .95 .3 |
|
Fe11 0 .1002 .5 .05 .3 |
|
Al1H .5 .4045 0 .82 .3 |
|
Fe1H .5 .4045 0 .18 .3 |
|
Mg11H .5 .5957 .5 .80 .2 |
|
Fe11H .5 .5957 .5 .20 .2 |
|
Na2 0 .3036 0 .64 .8 |
|
Ca2 0 .3036 0 .36 .8 |
|
Na21 0 .7017 .5 .36 .7 |
|
Ca21 0 .7017 .5 .64 .7 |
|
Na2H .5 .8009 0 .03 .8 |
|
Ca2H .5 .8009 0 .97 .8 |
|
Na21H .5 .1996 .5 .64 .8 |
|
Ca21H .5 .1996 .5 .36 .8 |
|
O11A .112 .088 .864 .4 |
|
O12A .110 .922 .405 .4 |
|
O11C .386 .567 .103 .4 |
|
O12C .385 .411 .620 .4 |
|
O21A .364 .263 .066 .4 |
|
O22A .347 .747 .551 .4 |
|
O21C .133 .749 .939 .4 |
|
O22C .135 .244 .446 .4 |
|
O31A .360 .022 .757 .4 |
|
O32A .350 .994 .252 .4 |
|
O31C .154 .515 .255 .4 |
|
O32C .147 .489 .750 .4 |
|
|
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|
| |
|
Glaucophane |
|
Papike J J, Clark J R |
|
American Mineralogist 53 (1968) 1156-1173 |
|
The crystal structure and cation distribution of glaucophane |
|
_database_code_amcsd 0000182 |
|
9.541 17.740 5.295 90 103.67 90 C2/m |
|
atom x y z occ Biso |
|
Mg1 0 .0908 .5 .84 .38 |
|
Fe1 0 .0908 .5 .16 .38 |
|
Al2 0 .1807 0 .91 .26 |
|
Fe2 0 .1807 0 .09 .26 |
|
Mg3 0 0 0 .71 .24 |
|
Fe3 0 0 0 .29 .24 |
|
Na4 0 .2772 .5 .98 .80 |
|
Ca4 0 .2772 .5 .02 .80 |
|
Si1 .2831 .0871 .2931 .31 |
|
Si2 .2920 .1730 .8087 .29 |
|
O1 .1092 .0927 .2037 .50 |
|
O2 .1177 .1714 .7480 .50 |
|
OH3 .1126 0 .7088 .65 |
|
O4 .3679 .2529 .8058 .61 |
|
O5 .3548 .1318 .0893 .64 |
|
O6 .3407 .1224 .5814 .68 |
|
O7 .3317 0 .3018 .66 |
|
|
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|
| |
|
Howlite |
|
Finney J J, Kumbasar I, Konnert J A, Clark J R |
|
American Mineralogist 55 (1970) 716-728 |
|
Crystal structure of the calcium silicoborate, howlite |
|
_database_code_amcsd 0000202 |
|
12.78 9.33 8.60 90 104.83 90 P2_1/c |
|
atom x y z Biso |
|
Ca1 .1171 .1838 .1493 .8 |
|
Ca2 .4118 .8216 .5228 .7 |
|
Si .1411 .5549 .0115 .7 |
|
B1 .039 .471 .257 1.2 |
|
B2 .323 .384 .033 1.0 |
|
B3 .492 .423 .256 1.4 |
|
B4 .343 .261 .284 1.1 |
|
B5 .157 .650 .476 1.3 |
|
O1 .081 .512 -.174 .9 |
|
O2 .127 .723 .047 1.4 |
|
O3 .102 .450 .137 .8 |
|
O4 .269 .525 .030 .9 |
|
O5 .061 .597 .355 .5 |
|
O6 .438 .407 .078 1.1 |
|
O7 .292 .171 .364 .8 |
|
O8 .287 .282 .130 1.0 |
|
O9 .438 .333 .352 .8 |
|
OH10 .497 .570 .294 1.1 |
|
OH11 .601 .356 .272 .9 |
|
OH12 .246 .685 .398 1.0 |
|
OH13 .197 .542 .599 .8 |
|
OH14 .055 .338 .351 .5 |
|
|
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|
| |
|
Strontioginorite |
|
Konnert J A, Clark J R, Christ C L |
|
American Mineralogist 55 (1970) 1911-1931 |
|
Crystal structure of strontioginorite, (Sr,Ca)2B14O20(OH)6.5H2O |
|
_database_code_amcsd 0000214 |
|
12.817 14.448 12.783 90 101.42 90 P2_1/a |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr .6178 .1711 .7364 .00265 .00120 .00201 .00008 .00122 .00013 |
|
Ca .1264 .2187 .2463 .0015 .0007 .0013 -.0002 .0008 .0000 |
|
B1 .3903 .2010 -.1236 .7 |
|
B2 .4334 .3031 .0504 1.0 |
|
B3 .2622 .1961 .0125 .8 |
|
B4 .5752 .2551 -.0426 .7 |
|
B5 .3410 .2573 .1920 .8 |
|
B6 .3046 .0571 -.0796 1.1 |
|
B7 .3902 .3189 .3781 .7 |
|
B8 .4223 .2021 .5384 .9 |
|
B9 .2549 .3110 .5049 .8 |
|
B10 .5704 .2546 .4567 .8 |
|
B11 .3364 .2530 .6868 .5 |
|
B12 .2922 .4571 .4152 .8 |
|
B13 .4099 .0668 .4092 .9 |
|
B14 .5247 .0623 .2736 .9 |
|
O1 .3667 .2306 -.0165 .6 |
|
O2 .4324 .2890 .1635 1.0 |
|
O3 .2627 .2156 .1239 1.0 |
|
O4 .2574 .0967 -.0046 1.2 |
|
O5 .3645 .1038 -.1369 1.1 |
|
O6 .5032 .2121 -.1213 1.0 |
|
O7 .5443 .2942 .0439 1.2 |
|
OH8 .2923 -.0375 -.1003 2.1 |
|
OH9 .3876 .3922 .0146 1.7 |
|
O10 .1774 .2449 -.0557 1.2 |
|
O11 .3221 .2682 .2933 .9 |
|
O12 .3628 .2839 .4816 .5 |
|
O13 .4122 .2040 .6507 .9 |
|
O14 .2589 .3007 .6183 .9 |
|
O15 .2349 .4071 .4757 .9 |
|
O16 .3680 .4175 .3694 1.0 |
|
O17 .5030 .3049 .3809 .8 |
|
O18 .5358 .2136 .5399 .9 |
|
OH19 .2707 .5488 .3972 1.9 |
|
O20 .3810 .1160 .4898 1.0 |
|
OH21 .3730 -.0219 .3899 1.5 |
|
O22 .4742 .1041 .3465 1.3 |
|
OH23 .5046 -.0264 .2415 1.8 |
|
OH24 .5952 .1170 .2329 1.5 |
|
O25 .1729 .2518 .4419 .9 |
|
O26 .3285 .2568 .7919 1.0 |
|
Wat1 .1096 .1489 .7207 2.3 |
|
Wat2 .1537 .0614 .2715 2.6 |
|
Wat3 .2367 .4502 .8493 2.1 |
|
Wat4 .0167 .0384 .8661 2.8 |
|
Wat5 .0509 -.0246 .4008 2.8 |
|
|
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|
| |
|
Pigeonite |
|
Clark J R, Ross M, Appleman D E |
|
American Mineralogist 56 (1971) 888-908 |
|
Crystal chemistry of a lunar pigeonite |
|
class b data refinement |
|
_database_code_amcsd 0000248 |
|
9.678 8.905 5.227 90 108.71 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2506 .6548 .2300 .67 .55 |
|
Fe1 .2506 .6548 .2300 .33 .55 |
|
Mg2 .2564 .0167 .2246 .41 .51 .0017 .0018 .0038 .0003 .0006 .0004 |
|
Fe2 .2564 .0167 .2246 .59 .51 .0017 .0018 .0038 .0003 .0006 .0004 |
|
SiA .0434 .3399 .2844 .40 |
|
SiB .5520 .8364 .2368 .34 |
|
O1A .8684 .3373 .1740 .57 |
|
O1B .3755 .8357 .1296 .43 |
|
O2A .1231 .4977 .3312 .78 |
|
O2B .6314 .9850 .3814 .59 |
|
O3A .1048 .2683 .5917 1.12 .0022 .0054 .0095 .0000 .0016 .0033 |
|
O3B .6045 .7047 .4707 1.05 .0022 .0044 .0110 .0007 .0022 .0026 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Veatchite |
|
Clark J R, Christ C L |
|
American Mineralogist 56 (1971) 1934-1954 |
|
Veatchite: Crystal structure and correlations with p-veatchite |
|
_database_code_amcsd 0000265 |
|
20.860 11.738 6.652 90 92.10 90 Aa |
|
atom x y z Biso |
|
Sr1 .1124 .0359 .5256 .73 |
|
Sr2 0 .1881 0 .62 |
|
B1 .128 .331 .724 .9 |
|
B2 .154 .485 .485 .4 |
|
B3 .130 .288 .365 .8 |
|
B4 .147 .695 .514 .5 |
|
B5 .256 .595 .5 1.8 |
|
B6 -.007 .393 .308 .2 |
|
B7 -.026 .239 .536 -.8 |
|
B8 -.013 .436 .663 .7 |
|
B9 -.033 .024 .504 .4 |
|
B10 -.135 .126 .514 .1 |
|
B11 -.159 .209 .011 1.9 |
|
O1 .122 .297 .919 .3 |
|
O2 .125 .443 .678 .2 |
|
O3 .130 .252 .569 .7 |
|
O4 .135 .400 .322 .2 |
|
O5 .220 .493 .506 1.6 |
|
O6 .120 .594 .424 .2 |
|
O7 .127 .201 .233 .4 |
|
O8 .220 .699 .505 1.6 |
|
OH9 .318 .592 .507 3.0 |
|
O10 .003 .424 .110 .6 |
|
O11 -.007 .281 .345 .4 |
|
O12 -.013 .472 .459 1.0 |
|
O13 -.015 .323 .700 .8 |
|
O14 -.104 .226 .519 .6 |
|
O15 -.002 .131 .594 .6 |
|
O16 -.006 .522 .801 .9 |
|
O17 -.096 .022 .513 .9 |
|
OH18 -.198 .115 .504 2.0 |
|
OH19 -.219 .210 .003 2.5 |
|
OH20 -.113 .296 .015 1.8 |
|
OH21 -.123 .107 .005 1.9 |
|
Wat .229 .071 .532 2.4 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Gowerite |
|
Konnert J A, Clark J R, Christ C L |
|
American Mineralogist 57 (1972) 381-396 |
|
Gowerite, CaB5O8(OH).B(OH)3.3H2O: Crystal structure and comparison with |
|
related borates |
|
_database_code_amcsd 0000273 |
|
12.882 16.360 6.558 90 121.62 90 P2_1/a |
|
atom x y z Biso |
|
Ca .1908 .2521 .0879 1.46 |
|
B1 .631 .239 .577 1.8 |
|
B2 .440 .309 .492 2.0 |
|
B3 .477 .274 .172 1.9 |
|
B4 .345 .313 .731 2.0 |
|
B5 .418 .439 .647 2.0 |
|
B6 .232 .071 .061 3.2 |
|
O1 .238 .293 .741 2.4 |
|
O2 .554 .262 .650 2.2 |
|
O3 .595 .251 .341 2.5 |
|
O4 .400 .295 .240 2.5 |
|
O5 .468 .397 .548 2.5 |
|
O6 .342 .282 .523 2.1 |
|
O7 .455 .279 -.051 2.5 |
|
O8 .356 .403 .742 2.6 |
|
OH9 .429 .524 .665 3.6 |
|
OH10 .183 .109 .171 3.5 |
|
OH11 .288 .127 -.015 4.0 |
|
OH12 .229 -.010 .021 4.2 |
|
Wat1 .131 .390 .062 4.0 |
|
Wat2 .087 .453 .418 8.8 |
|
Wat3 .384 .109 .711 5.3 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fassaite |
| |
Dowty E, Clark J R |
|
American Mineralogist 58 (1973) 230-242 |
|
Crystal structure refinement and optical properties of a Ti3+ fassaite from the |
|
Allende Meteorite |
|
_database_code_amcsd 0000310 |
|
9.80 8.85 5.36 90 105.62 90 C2/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .2882 .0934 .2260 .365 .00126 .00136 .0048 .00003 .0010 -.0002 |
|
Si .2882 .0934 .2260 .635 .00126 .00136 .0048 .0000 .0010 -.0002 |
|
O1 .1119 .0872 .1352 .0022 .0023 .0047 .0001 .0016 -.0002 |
|
O2 .3634 .2569 .3214 .0032 .0025 .0063 .0003 .0016 .0002 |
|
O3 .3524 .0198 -.0105 .0016 .0025 .0062 .0003 .0009 -.0007 |
|
Mg1 0 .9067 .25 .39 .00160 .0020 .0063 0 .0008 0 |
|
Ti1 0 .9067 .25 .48 .00160 .0020 .0063 0 .0008 0 |
|
Al1 0 .9067 .25 .13 .00160 .0020 .0063 0 .0008 0 |
|
Ca2 0 .3078 .25 .00263 .00204 .0061 0 .0005 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Boracite |
|
Sueno S, Clark J R, Papike J J, Konnert J A |
|
American Mineralogist 58 (1973) 691-697 |
|
Crystal-structure refinement of cubic boracite |
|
Note: This is a high-temperature phase of boracite |
|
Locality: Solvayshall, Roschwitz, Germany |
|
T = 400 C |
|
_database_code_amcsd 0000382 |
|
12.0986 12.0986 12.0986 90 90 90 F-43c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 .25 .25 .0111 .0015 .0015 0 0 0 |
|
B1 .25 0 0 .0007 .0011 .0011 0 0 0 |
|
B2 .0808 .0808 .0808 .0019 .0019 .0019 .0010 .0010 .0010 |
|
O1 0 0 0 .0018 .0018 .0018 0 0 0 |
|
O2 .0987 .0214 .1821 .0011 .0016 .0011 .0005 .0003 .0004 |
|
Cl .25 .25 .25 .0054 .0054 .0054 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hulsite |
|
Konnert J A, Appleman D E, Clark J R, Finger L W, Kato T, Miura Y |
|
American Mineralogist 61 (1976) 116-122 |
|
Crystal structure and cation distribution of hulsite, a tin-iron borate |
|
_database_code_amcsd 0000497 |
|
10.695 3.102 5.432 90 94.2 90 P2/m |
|
atom x y z occ Biso |
|
Sn 0 .0 0 .20 .14 |
|
Fe1 0 .0 0 .27 .14 |
|
Fe2 .5 .0 .5 .50 .11 |
|
Fe3 .5 .0 0 .50 .21 |
|
Fe4 0 .5 .5 .36 .11 |
|
Mg4 0 .5 .5 .16 .11 |
|
Fe5 .2747 .5 .2187 .50 .17 |
|
Mg5 .2747 .5 .2187 .48 .17 |
|
B1 .241 0 .711 .18 |
|
O1 .112 0 .697 .42 |
|
O2 .305 0 .502 .59 |
|
O3 .305 0 .943 .30 |
|
O4 .091 .5 .187 .37 |
|
O5 .469 .5 .246 .32 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ulexite |
|
Ghose S, Wan C, Clark J R |
|
American Mineralogist 63 (1978) 160-171 |
|
Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion |
|
configuration, hydrogen bonding, and fiber optics |
|
_database_code_amcsd 0000611 |
|
8.816 12.870 6.678 90.36 109.05 104.98 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
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 |
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H2 -.134 .373 .878 .03 |
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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 |
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H13 .120 .431 .113 .06 |
|
H14 .192 .473 .294 .03 |
|
H15 .202 .422 .664 .05 |
|
H16 .191 .521 .662 .05 |
|
|
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|
| |
|
Hydrochlorborite |
|
Brown G E, Clark J R |
|
American Mineralogist 63 (1978) 814-823 |
|
Crystal structure of hydrochlorborite, Ca2[B3O3(OH)4.OB(OH)3]Cl.7H2O, |
|
a seasonal evaporite mineral |
|
_database_code_amcsd 0000683 |
|
22.783 8.745 17.066 90 96.705 90 I2/a |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .03304 .1717 .1619 .00075 .0031 .00086 -.00020 .00024 .0001 |
|
Ca2 .21377 .0575 .2956 .00068 .0038 .00081 .00005 .00023 .0002 |
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B1 .1592 .3150 .1914 .0005 .0031 .0005 -.0004 .0001 .0006 |
|
B2 .1897 .4666 .3166 .0009 .0044 .0011 -.0004 .0003 .0005 |
|
B3 .0884 .4902 .2469 .0004 .0000 .0014 -.0001 .0002 .0007 |
|
B4 -.0107 .5596 .1714 .0005 .0044 .0010 .0001 .0001 .0001 |
|
Cl .1335 .6356 .0084 .00128 .0068 .00141 .0005 .00026 .0002 |
|
O1 .1939 .3289 .2693 .0008 .0036 .0005 .0002 .0000 -.0001 |
|
O2 .1007 .3904 .1885 .0005 .0040 .0001 .0007 -.0001 -.0001 |
|
O3 .1293 .5301 .3076 .0005 .0068 .0014 .0007 -.0003 -.0014 |
|
O4 .0336 .5556 .2414 .0008 .0049 .0013 .0002 .0003 -.0015 |
|
O5 .1475 .1498 .1803 .0010 .0027 .0005 -.0003 .0003 -.0009 |
|
O6 .1934 .3764 .1312 .0008 .0054 .0008 -.0001 .0004 .0000 |
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O7 .2056 .4355 .4012 .0011 .0054 .0003 .0001 .0000 -.0002 |
|
O8 .2318 .5793 .2887 .0009 .0058 .0010 -.0004 .0004 -.0002 |
|
O9 -.0575 .6534 .1975 .0008 .0071 .0013 -.0006 .0003 .0013 |
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O10 -.0302 .4001 .1507 .0008 .0047 .0017 -.0001 .0001 .0008 |
|
O11 .01100 .6323 .1021 .0012 .0051 .0008 -.0003 .0003 .0006 |
|
O12 .05470 .2142 .0269 .0019 .0103 .0013 .0008 .0007 .0009 |
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O13 .06100 .9145 .1354 .0014 .0052 .0022 -.0004 .0002 -.0009 |
|
O14 .05610 .5759 .4218 .0010 .0098 .0012 .0007 .0004 -.0003 |
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O15 .23790 -.1601 .3917 .0012 .0064 .0013 -.0001 .0000 .0002 |
|
O16 .13580 .8585 .2767 .0011 .0046 .0023 .0000 .0000 .0006 |
|
O17 .16370 .1488 .4039 .0016 .0062 .0011 -.0001 .0007 .0002 |
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O18 .17450 .9943 .0443 .0014 .0101 .0012 -.0005 .0004 -.0008 |
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H1 .158 .120 .147 4 |
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H2 .159 .431 .096 6 |
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H3 .245 .451 .418 1 |
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H4 .242 .668 .328 1 |
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H5 -.103 .670 .153 9 |
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H6 -.061 .379 .102 6 |
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H7 .050 .570 .088 3 |
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H8 .064 .158 .003 11 |
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H9 .038 .257 -.003 3 |
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H10 .037 .813 .117 7 |
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H11 .098 .877 .160 5 |
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H12 .086 .564 .365 1 |
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H13 .079 .633 .456 5 |
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H14 .211 -.173 .423 5 |
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H15 .277 -.183 .422 2 |
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H16 .142 .785 .277 15 |
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H17 .093 .845 .294 8 |
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H18 .157 .111 .440 3 |
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H19 .174 .241 .409 4 |
|
H20 .185 .104 .004 8 |
|
H21 .158 .907 .046 14 |
|
|
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|
| |
|
Rasvumite |
|
Clark J R, Brown G E |
|
American Mineralogist 65 (1980) 477-482 |
|
Crystal structure of rasvumite, KFe2S3 |
|
_database_code_amcsd 0000782 |
|
9.049 11.019 5.431 90 90 90 Cmcm |
|
atom x y z Biso |
|
K .5 .1699 .25 2.33 |
|
Fe .3502 .5 0 1.18 |
|
S1 .5 .6191 .25 1.16 |
|
S2 .2174 .3859 .25 1.74 |
|
|
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|
| |
|
Bartonite |
|
Evans H T, Clark J R |
|
American Mineralogist 66 (1981) 376-384 |
|
The crystal structure of bartonite, a potassium iron sulfide, and its |
|
relationship to pentlandite and djerfisherite |
|
_database_code_amcsd 0000824 |
|
10.424 10.424 20.626 90 90 90 I4/mmm |
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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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K1 .2996 0 0 .920 0.0034 0.0037 0.0035 0 0 0 |
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K2 0 0 .1539 0.0030 0.0030 0.0029 0 0 0 |
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Fe1 .1299 .3687 .1841 .841 0.0016 0.0018 0.0018 -.0001 0.0001 -.0002 |
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Fe2 .3688 .3688 .0659 .864 0.0018 0.0018 0.0015 0.0001 0.0001 0.0001 |
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S1 .2307 .2307 .1159 0.0022 0.0022 0.0015 0.0003 0.0003 0.0003 |
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S2 0 .2495 .2510 0.0026 0.0010 0.0021 0 0 0 |
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S3 .2506 .5 0 0.0018 0.0023 0.0014 0 0 0 |
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S4 0 .5 .1237 0.0019 0.0023 0.0015 0 0 0 |
|
S5 0 0 .3726 0.0022 0.0022 0.0021 0 0 0 |
|
S6 0 0 0 .925 0.0031 0.0031 0.0038 0 0 0 |
|
|
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|
| |
|
Inyoite |
|
Clark J R |
 |
Acta Crystallographica 12 (1959) 162-170 |
|
Studies of borate minerals IV. The structure of inyoite, CaB3O3(OH)5*4H2O |
|
_database_code_amcsd 0009226 |
|
10.63 12.06 8.405 90 114 90 P2_1/a |
|
atom x y z |
|
Ca .022 .129 .160 |
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B1 .073 .108 .835 |
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B2 .232 .467 .976 |
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B3 .206 .578 .211 |
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OH1 .043 .208 .912 |
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OH2 .137 .486 .787 |
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O3 .174 .131 .752 |
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Wat4 .040 .334 .216 |
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O5 .164 .490 .081 |
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OH6 .123 .601 .290 |
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O7 .139 .032 .982 |
|
Wat8 .057 .851 .615 |
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Wat9 .236 .650 .644 |
|
OH10 .220 .848 .010 |
|
OH11 .048 .940 .296 |
|
Wat12 .188 .331 .586 |
|
|
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|
| |
|
Tachyhydrite |
|
Clark J R, Evans H T, Erd R C |
|
Acta Crystallographica B36 (1980) 2736-2739 |
|
Tachyhydrite, dimagnesium calcium chloride 12-hydrate |
|
Locality: synthetic |
|
_database_code_amcsd 0009720 |
|
10.136 10.136 17.318 90 90 120 R-3 |
|
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 .0310 .0310 .0338 .0155 0 0 |
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Cl .1780 -.0688 .0926 .0476 .0465 .0423 .0299 -.0044 -.0036 |
|
Mg 0 0 .3243 .0302 .0302 .0334 .0151 0 0 |
|
O1 .1882 .0700 .2548 .038 .052 .042 .016 .006 .000 |
|
O2 -.1897 -.0628 .3920 .045 .050 .060 .023 .016 .004 |
|
H1 .18 .04 .206 |
|
H2 .27 .18 .263 |
|
H3 -.20 .02 .416 |
|
H4 -.23 -.16 .417 |
|
|
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|
| |
|
Fabianite |
|
Konnert J A, Clark J R, Christ C L |
|
Zeitschrift fur Kristallographie 132 (1970) 241-254 |
|
Crystal structure of fabianite, CaB3O5(OH), and comparison with the |
|
structure of its syntheic dimorph |
|
Locality: salt deposits near Diepholz, Germany |
|
_database_code_amcsd 0010718 |
|
6.593 10.488 6.365 90 113.38 90 P2_1/a |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .3041 .4371 .6372 .91 .0070 .0024 .0044 -.0001 .0019 .0003 |
|
B1 .4139 .1124 .7556 .95 .0090 .0023 .0038 .0000 .0025 .0001 |
|
B2 .7562 .0765 .1259 .97 .0100 .0022 .0034 -.0002 .0028 .0003 |
|
B3 .5174 .2690 .0739 .93 .0071 .0022 .0056 -.0003 .0023 .0001 |
|
OH1 .4243 .1284 .5278 1.03 .0090 .0026 .0044 -.0003 .0022 .0002 |
|
O2 .3930 .2387 .8489 .99 .0083 .0021 .0047 .0003 .0009 -.0001 |
|
O3 .2161 .0325 .7225 .91 .0059 .0025 .0049 .0001 .0012 .0005 |
|
O4 .6207 .0502 .8902 .88 .0072 .0023 .0036 -.0004 .0014 -.0001 |
|
O5 .6739 .1892 .2175 1.03 .0089 .0022 .0046 -.0004 .0011 .0004 |
|
O6 .9845 .1131 .1527 1.10 .0076 .0026 .0067 -.0001 .0017 -.0011 |
|
|
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|
| |
|
Boracite |
|
Dowty E, Clark J R |
|
Zeitschrift fur Kristallographie 138 (1973) 64-99 |
|
Crystal-structure refinements for orthorhombic boracite, |
|
Mg3B7O13Cl, and a trigonal, iron-rich analogue |
|
Locality: Solvayshall, Roschwitz, Germany |
|
Note: [.25 .25 0] added to all atoms to move origin to screw axis |
|
_database_code_amcsd 0010744 |
|
8.5496 8.5496 12.0910 90 90 90 Pca2_1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2417 .7488 .4770 .59 .0015 .0013 .0016 -.00005 .00006 -.0002 |
|
Mg2 .4851 .9704 .2537 .62 .0023 .0021 .0010 .0009 .00003 -.0002 |
|
Mg3 .4850 .5284 .2514 .59 .0024 .0021 .0008 -.0009 .0002 -.0001 |
|
B11 .4982 .9983 .5018 .26 .0012 .0007 .0004 .0004 -.0004 -.0003 |
|
B12 .2560 .2487 .2488 .43 .0012 .0012 .0010 -.0003 -.0004 .0003 |
|
B13 .4981 .5023 .5016 .46 .0017 .0013 .0011 .0000 .0001 .0002 |
|
B21 .2523 .4037 .4202 .46 .0011 .0007 .0015 .0002 .0001 .0007 |
|
B22 .2535 .0964 .4224 .50 .0022 .0013 .0000 .0000 -.0003 .0005 |
|
B23 .4053 .2499 .5735 .50 .0014 .0013 .0002 .0007 .0001 -.0005 |
|
B3 .5472 .7500 .6012 .51 .0021 .0012 .0010 .0001 -.0005 .0001 |
|
O1 .2673 .2493 .4914 .40 .0015 .0008 .0009 .0004 -.0003 -.0002 |
|
O21 .3324 .9718 .4794 .34 .0007 .0013 .0007 -.0002 -.0002 -.0002 |
|
O22 .4106 .4607 .4019 .39 .0015 .0018 .0004 -.0003 .0003 .0002 |
|
O23 .3289 .1253 .3156 .41 .0013 .0014 .0008 .0002 .0000 .0002 |
|
O24 .1643 .5201 .4813 .41 .0013 .0011 .0009 -.0001 -.0001 -.0003 |
|
O25 .0896 .0572 .4059 .44 .0008 .0013 .0012 -.0004 .0000 .0001 |
|
O26 .1770 .3653 .3172 .50 .0017 .0015 .0010 .0005 -.0002 -.0002 |
|
O27 .3830 .3301 .1865 .38 .0018 .0014 .0004 -.0005 .0003 -.0003 |
|
O28 .5385 .9113 .6066 .52 .0019 .0006 .0014 .0003 .0000 .0002 |
|
O29 .5337 .1629 .5226 .29 .0017 .0008 .0002 -.0001 .0001 -.0003 |
|
O210 .3609 .1743 .6764 .33 .0016 .0010 .0004 .0004 .0000 .0001 |
|
O211 .4504 .4097 .5965 .35 .0016 .0011 .0005 -.0001 -.0001 .0000 |
|
O212 .4575 .6706 .5261 .45 .0017 .0010 .0009 .0000 -.0004 -.0001 |
|
Cl .2741 .7494 .2618 .92 .0035 .0028 .0016 .00006 .00008 -.00006 |
|
|
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|
| |
|
Congolite |
|
Dowty E, Clark J R |
|
Zeitschrift fur Kristallographie 138 (1973) 64-99 |
|
Crystal-structure refinements for orthorhombic boracite, |
|
Mg3B7O13Cl, and a trigonal, iron-rich analogue |
|
Locality: Bischofferode, Thuringen, Germany |
|
_database_code_amcsd 0010745 |
|
8.612 8.612 21.0650 90 90 120 R3c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe .1480 .2971 .327 .8 .74 .0034 .0038 .00038 .0019 .0001 .0003 |
|
Mg .1480 .2971 .327 .2 .74 .0034 .0038 .00038 .0019 .0001 .0003 |
|
B11 .162 -.169 .0828 .59 .0024 .0057 .0002 .0032 -.0003 -.0004 |
|
B2 .099 -.105 -.0286 .78 .0011 .0043 .0002 .0006 -.0006 -.0009 |
|
B3 0 0 .102 .96 .0028 .0028 .0009 .0014 0 0 |
|
O1 0 0 -.0126 .70 .0023 .0023 .0006 .0011 0 0 |
|
O21 -.160 -.001 .1056 .59 .0018 .0024 .0004 .0009 -.0002 -.0002 |
|
O22 .289 0.261 -.0353 .64 .0024 .0035 .0003 .0014 -.0001 -.0003 |
|
O23 .199 -.022 -.0869 .67 .0025 .0030 .0001 -.0005 -.0001 -.0001 |
|
O24 -.306 -.226 .0204 .66 .0049 .0012 .0003 .0011 .0001 .0003 |
|
Cl 0 0 .2654 1.16 .0050 .005 .0007 .0025 0 0 |
|
|
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|
| |
|
Tunellite |
|
Clark J R |
| |
Science 141 (1963) 1178-1179 |
|
Boron-oxygen polyanion in the crystal structure of tunellite |
|
Locality: Jenifer mine, Kramer borate district, California, USA |
|
_database_code_amcsd 0018902 |
|
14.36 8.198 9.930 90 113.92 90 P2_1/a |
|
atom x y z |
|
Sr .162 .056 .195 |
|
B1 .194 .151 .849 |
|
B2 .194 .156 .585 |
|
B3 .043 .248 .625 |
|
B4 .187 .455 .220 |
|
B5 .253 .389 .486 |
|
B6 .251 .388 .022 |
|
O1 .194 .025 .952 |
|
O2 .203 .038 .482 |
|
OH3 .050 .681 .426 |
|
Wat4 .998 .168 .238 |
|
OH5 .090 .536 .172 |
|
O6 .242 .799 .399 |
|
O7 .208 .341 .340 |
|
O8 .238 .785 .081 |
|
O9 .194 .350 .101 |
|
O10 .089 .212 .773 |
|
O11 .087 .210 .534 |
|
Wat12 .021 .840 .068 |
|
Wat13 .139 .580 .712 |
|
O14 .227 .083 .734 |
|
|
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|
| |
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