|
Na2HAsO4*7H2O |
| |
Baur W H, Khan A A |
 |
Acta Crystallographica B26 (1970) 1584-1596 |
|
On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium |
|
hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate |
|
_database_code_amcsd 0009378 |
|
9.401 11.025 10.674 90 95.50 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) |
|
Na1 .1461 .1015 .4782 .00799 .00493 .00686 -.00024 .00150 .00000 |
|
Na2 .6358 .1040 .9796 .00742 .00493 .00620 -.00048 .00100 .00042 |
|
As .1025 .2656 .8962 .00399 .00349 .00332 .00024 .00025 .00021 |
|
O1 .2657 .2542 .8517 .00456 .00534 .00575 .00024 -.00125 -.00064 |
|
O2 .0976 .2471 .0510 .00656 .00596 .00354 -.00024 -.00100 .00021 |
|
O3 .9831 .1788 .8137 .00542 .00555 .00509 -.00218 -.00025 -.00064 |
|
Oh4 .5589 .0849 .3626 .00885 .00431 .00597 -.00048 .00150 -.00128 |
|
Ow5 .4813 .2550 .0559 .00656 .00637 .00642 .00000 -.00025 .00021 |
|
Ow6 .8073 .2498 .0937 .00742 .00802 .00487 .00048 .00075 -.00021 |
|
Ow7 .1959 .2498 .3153 .00713 .00534 .00354 .00024 .00251 .00021 |
|
Ow8 .9302 .0233 .3518 .00742 .00678 .00642 .00169 .00025 -.00021 |
|
Ow9 .3017 .9844 .3654 .00656 .00370 .00620 .00024 .00176 .00021 |
|
Ow10 .4134 .0369 .8628 .00999 .00555 .00597 .00048 -.00100 .00042 |
|
Ow11 .1814 .0061 .1125 .00685 .00617 .00664 .00096 .00201 .00085 |
|
H1 .465 .048 .364 |
|
H2 .386 .258 .013 |
|
H3 .477 .270 .145 |
|
H4 .808 .248 .185 |
|
H5 .905 .249 .071 |
|
H6 .132 .236 .239 |
|
H7 .290 .271 .293 |
|
H8 .870 .091 .324 |
|
H9 .943 .971 .281 |
|
H10 .329 .905 .398 |
|
H11 .257 .976 .280 |
|
H12 .357 .110 .847 |
|
H13 .419 .994 .784 |
|
H14 .177 .088 .078 |
|
H15 .085 .978 .122 |
|
|
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|
| |
|
Na2HPO4*7H2O |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B26 (1970) 1584-1596 |
|
On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium |
|
hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate |
|
_database_code_amcsd 0009379 |
|
9.258 11.007 10.437 90 95.61 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) |
|
Na1 .1404 .1043 .4756 .00713 .00411 .00620 -.00048 .00226 -.00021 |
|
Na2 .6338 .1053 .9771 .00656 .00493 .00465 .00000 .00125 .00042 |
|
P .1024 .2633 .8955 .00342 .00287 .00265 .00024 .00000 .00042 |
|
O1 .2564 .2522 .8540 .00371 .00575 .00442 -.00072 .00100 -.00021 |
|
O2 .0997 .2492 .0403 .00713 .00534 .00332 .00096 .00075 .00042 |
|
O3 .9899 .1832 .8190 .00542 .00637 .00509 -.00096 -.00050 .00021 |
|
OH4 .5613 .0968 .3612 .00799 .00514 .00509 -.00145 .00226 -.00149 |
|
Wat5 .4759 .2542 .0572 .00599 .00534 .00531 .00024 .00050 .00000 |
|
Wat6 .8041 .2507 .0951 .00685 .00699 .00509 -.00024 .00100 .00042 |
|
Wat7 .1944 .2503 .3098 .00770 .00575 .00398 .00072 .00000 .00085 |
|
Wat8 .9212 .0232 .3518 .00742 .00802 .00597 -.00048 .00050 -.00021 |
|
Wat9 .3063 .9872 .3680 .00599 .00534 .00442 .00072 .00000 -.00042 |
|
Wat10 .4082 .0347 .8618 .00942 .00514 .00509 -.00024 -.00075 .00085 |
|
Wat11 .1781 .0046 .1085 .00856 .00555 .00487 .00121 .00150 -.00021 |
|
|
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|
| |
|
Stishovite |
 |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Locality: Meteor Crater, Arizona, USA |
|
_database_code_amcsd 0009403 |
|
4.1790 4.1790 2.6649 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0078 .0078 .0287 .0002 0 0 |
|
O .3062 .3062 0 .0112 .0112 .0347 .0005 0 0 |
|
|
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|
| |
|
Rutile |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009404 |
|
4.5941 4.5941 2.9589 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ti 0 0 0 .0068 .0068 .0175 -.0001 0 0 |
|
O .3057 .3057 0 .0075 .0075 .0176 -.0001 0 0 |
|
|
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|
| |
|
Argutite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Locality: synthetic |
|
_database_code_amcsd 0009405 |
|
4.3975 4.3975 2.8625 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ge 0 0 0 .0021 .0021 .0028 .0000 0 0 |
|
O .3059 .3059 0 .0038 .0038 .0056 -.0014 0 0 |
|
|
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|
| |
|
Cassiterite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009406 |
|
4.7380 4.7380 3.1865 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sn 0 0 0 .0013 .0013 .0015 -.0005 0 0 |
|
O .3065 .3065 0 .0026 .0026 .0041 -.0022 0 0 |
|
|
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|
| |
|
Sellaite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009407 |
|
4.6213 4.6213 3.0159 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0078 .0078 .0163 -.0006 0 0 |
|
F .3028 .3028 0 .0119 .0119 .0239 -.0026 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
MnF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009408 |
|
4.8738 4.8738 3.3107 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn 0 0 0 .0093 .0093 .0182 -.0011 0 0 |
|
F .3053 .3053 0 .0131 .0131 .0250 -.0011 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
FeF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009409 |
|
4.6945 4.6945 3.3097 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe 0 0 0 .0065 .0065 .0110 -.0008 0 0 |
|
F .3010 .3010 0 .0124 .0124 .0211 -.0062 0 0 |
|
|
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|
| |
|
CoF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009410 |
|
4.6954 4.6954 3.1774 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Co 0 0 0 .0051 .0051 .0100 .0000 0 0 |
|
F .3052 .3052 0 .0098 .0098 .0204 -.0034 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
NiF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009411 |
|
4.6498 4.6498 3.0838 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni 0 0 0 .0032 .0032 .0048 .0010 0 0 |
|
F .3012 .3012 0 .0077 .0077 .0147 -.0048 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
ZnF2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
_database_code_amcsd 0009412 |
|
4.7048 4.7048 3.1338 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn 0 0 0 .0074 .0074 .0157 -.0006 0 0 |
|
F .3024 .3024 0 .0106 .0106 .0210 -.0023 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CrO2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Cloud et al (1962) |
|
_database_code_amcsd 0009413 |
|
4.421 4.421 2.917 90 90 90 P4_2/mnm |
|
atom x y z |
|
Cr 0 0 0 |
|
O .301 .301 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
RuO2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Boman (1970) |
|
_database_code_amcsd 0009414 |
|
4.4919 4.4919 3.1066 90 90 90 P4_2/mnm |
|
atom x y z |
|
Ru 0 0 0 |
|
O .3058 .3058 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
OsO2 |
| |
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Boman (1970) |
|
_database_code_amcsd 0009415 |
|
4.5003 4.5003 3.1839 90 90 90 P4_2/mnm |
|
atom x y z |
|
Os 0 0 0 |
|
O .3081 .3081 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Plattnerite |
|
Baur W H, Khan A A |
|
Acta Crystallographica B27 (1971) 2133-2139 |
|
Rutile-type compounds. VI. |
|
SiO2, GeO2 and a comparison with other rutile-type structures |
|
Note: data from Leciejewicz and Padlo (1962) |
|
_database_code_amcsd 0009416 |
|
4.9568 4.9568 3.3866 90 90 90 P4_2/mnm |
|
atom x y z |
|
Pb 0 0 0 |
|
O .309 .309 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Merrihueite |
|
Khan A A, Baur W H, Forbes W C |
|
Acta Crystallographica B28 (1972) 267-272 |
|
Synthetic magnesian merrihueite, dipotassium pentamagnesium dodecasilicate: |
|
a tetrahedral magnesiosilicate framework crystal structure |
|
Locality: synthetic |
|
_database_code_amcsd 0009423 |
|
10.222 10.222 14.152 90 90 120 P6/mcc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K1 0 0 .25 .0032 .0032 .0023 .0016 0 0 |
|
K2 1/3 2/3 0 .5 .0028 .0028 .0018 .0014 0 0 |
|
Mg1 1/3 2/3 .25 .0016 .0016 .0014 .0008 0 0 |
|
Mg2 .5 0 .25 .0030 .0020 .0012 .0010 0 0 |
|
Si .1126 .3484 .1124 .0021 .0029 .0008 .0013 -.0001 -.0002 |
|
O1 .1239 .3788 .0062 .0062 .0009 .0032 0 0 |
|
O2 .2183 .2763 .1396 .0050 .0055 .0017 .0039 .0001 .0003 |
|
O3 .1551 .4968 .1708 .0032 .0029 .0014 .0015 -.0001 .0 |
|
|
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|
| |
|
Na(NH4)CrO4*2H2O |
| |
Khan A A, Baur W H |
|
Acta Crystallographica B28 (1972) 683-693 |
|
Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate |
|
dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate |
|
and a discussion of the ammonium ion |
|
_database_code_amcsd 0009428 |
|
8.413 13.039 6.219 90 90 90 P2_12_12_1 |
|
atom x y z Biso |
|
Na .261 .490 .900 2.5 |
|
NH4 .156 .856 .376 2.6 |
|
Cr .0970 .1281 .3832 1.9 |
|
O1 .081 .206 .183 3.1 |
|
O2 .082 .189 .607 3.6 |
|
O3 .272 .072 .375 4.0 |
|
O4 .039 .539 .134 2.9 |
|
Wat5 .197 .633 .671 2.8 |
|
Wat6 .090 .404 .654 2.4 |
|
|
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|
| |
|
Schertelite |
|
Khan A A, Baur W H |
|
Acta Crystallographica B28 (1972) 683-693 |
|
Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate |
|
dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate |
|
and a discussion of the ammonium ion |
|
Locality: synthetic |
|
_database_code_amcsd 0009429 |
|
11.49 23.66 8.62 90 90 90 Pbca |
|
atom x y z Biso |
|
Mg .2043 .3706 .9879 1.7 |
|
NH41 .102 .215 .121 1.0 |
|
NH42 .270 .470 .356 .5 |
|
P1 .4242 .1679 .0314 1.6 |
|
P2 .4699 .4198 .0710 1.5 |
|
O1 .385 .107 .048 2.2 |
|
O2 .344 .211 .108 2.3 |
|
O3 .056 .175 .439 1.5 |
|
OH4 .404 .314 .348 2.9 |
|
O5 .017 .362 .388 2.5 |
|
O6 .338 .423 .067 1.8 |
|
O7 .022 .466 .328 2.3 |
|
OH8 .522 .069 .398 2.9 |
|
Wat9 .089 .441 .034 1.3 |
|
Wat10 .195 .335 .211 1.6 |
|
Wat11 .216 .098 .264 2.2 |
|
Wat12 .303 .197 .422 2.8 |
|
|
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|
| |
|
Phosphammite |
|
Khan A A, Roux J P, James W J |
|
Acta Crystallographica B28 (1972) 2065-2069 |
|
The crystal structure of diammonium hydrogen phosphate, (NH4)2HPO4 |
|
_database_code_amcsd 0009438 |
|
11.043 6.700 8.031 90 113.42 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) |
|
N1 .4517 .1190 .1608 .0050 .0128 .0129 .0003 .0031 -.0001 |
|
N2 .1217 .3857 .2620 .0052 .0099 .0114 -.0002 .0026 -.0006 |
|
H1 .179 .876 .137 3.1 |
|
H2 .513 .160 .115 1.3 |
|
H3 .418 .000 .115 1.1 |
|
H4 .496 .121 .285 1.8 |
|
H5 .392 .205 .127 1.2 |
|
H6 .170 .405 .186 1.9 |
|
H7 .125 .498 .315 .5 |
|
H8 .161 .292 .348 .9 |
|
H9 .043 .351 .197 .8 |
|
P .24913 .89110 .43043 .0040 .0080 .0078 .0002 .0022 -.0004 |
|
O1 .2039 .9678 .2277 .0098 .0102 .0094 .0003 .0039 .0002 |
|
O2 .2644 .0823 .5394 .0064 .0108 .0113 -.0010 .0038 -.0023 |
|
O3 .3767 .7735 .4845 .0054 .0159 .0136 .0022 .0034 -.0001 |
|
O4 .1389 .7602 .4409 .0049 .0111 .0110 -.0007 .0023 .0005 |
|
|
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|
| |
|
Verplanckite |
|
Kampf A R, Khan A A, Baur W H |
|
Acta Crystallographica B29 (1973) 2019-2021 |
|
Barium chloride silicate with an open framework: verplanckite |
|
Locality: Esquire No. 7 mine, Big Creek, Fresno County, California, USA |
|
_database_code_amcsd 0009485 |
|
16.398 16.398 7.200 90 90 120 P6/mmm |
|
atom x y z occ Biso |
|
Ba1 .3484 0 0 2.9 |
|
Ba2 .2164 .4328 .5 2.2 |
|
MnX .2606 .5212 0 .694 1.0 |
|
TiX .2606 .5212 0 .256 1.0 |
|
FeX .2606 .5212 0 .050 1.0 |
|
Si .4440 .8880 .274 1.2 |
|
O1 .160 .499 .197 2.3 |
|
O2 .5 0 .206 .9 |
|
O3 .441 .882 .5 8.0 |
|
O4 1/3 2/3 0 .5 3.0 |
|
OH4 1/3 2/3 0 .5 3.0 |
|
Cl1 1/3 2/3 .5 5.0 |
|
Cl2 .142 .284 .118 .3 2.0 |
|
Cl3 .301 0 .5 .6 5.0 |
|
|
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|
| |
|
Biphosphammite |
|
Khan A A, Baur W H |
|
Acta Crystallographica B29 (1973) 2721-2726 |
|
Refinement of the crystal structures of ammonium dihydrogen phosphate and |
|
ammonium dihydrogen arsenate |
|
Locality: synthetic |
|
Note: known as ADP |
|
_database_code_amcsd 0009493 |
|
7.4997 7.4997 7.5494 90 90 90 I-42d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
P 0 0 0 .0055 .0055 .0084 0 0 0 |
|
N 0 0 .5 .0110 .0110 .0088 0 0 0 |
|
O .0843 .1466 .1151 .0075 .0083 .0118 .0013 -.0022 -.0037 |
|
H(n) -.002 .089 .563 2.8 |
|
H(o) .25 .150 .125 .5 5 |
|
|
| Download AMC data (View Text File)
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NH4H2AsO4 |
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Khan A A, Baur W H |
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Acta Crystallographica B29 (1973) 2721-2726 |
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Refinement of the crystal structures of ammonium dihydrogen phosphate and |
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ammonium dihydrogen arsenate |
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Note: known as ADA |
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_database_code_amcsd 0009494 |
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7.6998 7.6998 7.7158 90 90 90 I-42d |
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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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As 0 0 0 .0057 .0057 .0089 0 0 0 |
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N 0 0 .5 .0112 .0112 .0089 0 0 0 |
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O .0869 .1578 .1233 .0078 .0088 .0145 .0019 -.0028 -.0048 |
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H(n) .014 .120 .567 2.4 |
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H(o) .25 .199 .125 .5 4.6 |
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Muirite |
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Khan A A, Baur W H |
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Science 173 (1971) 916-918 |
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Eight-membered cyclosilicate rings in muirite |
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Locality: Esquire No. 7 mine, Big Creek, Fresno County, California |
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14.030 14.030 5.635 90 90 90 P4/mmm |
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atom x y z occ Biso |
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Ba(1) .5 .1656 0 1.15 |
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Ba(2) 0 0 0 3.3 |
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Ba(3) .5 .5 .2447 .5 1.78 |
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Ba(4) .2671 .2671 .5 1.14 |
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CaX .3635 0 .5 .5 .5 |
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MnX .3635 0 .5 .25 .5 |
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TiX .3635 0 .5 .25 .5 |
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Si .2654 .1030 0 .97 |
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O(1) .2074 0 0 1.7 |
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O(2) .1801 .1801 .0643 .5 1.3 |
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O(3) .3289 .1141 .2345 1.9 |
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OH(4) .5 0 .2619 3.7 |
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Wat(5) .0977 .0977 .5 4.7 |
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Cl(1) .5 .2777 .5 1.6 |
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Cl(2) .3525 .3525 0 1.5 |
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| Download AMC data (View Text File)
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