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Siegenite |
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Huang C H, Knop O |
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Canadian Journal of Chemistry 49 (1971) 598-602 |
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Chalkogenides of the transition elements. VIII A X-ray and |
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neutron diffraction study of the spinel CoNi2S4 |
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Sample: examined with X-ray diffraction |
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_database_code_amcsd 0012158 |
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9.424 9.424 9.424 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Biso |
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CoM .5 0 0 .5 .64 |
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NiM .5 0 0 .5 .64 |
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NiT .125 .125 .125 .37 |
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S .2591 .2591 .2591 .28 |
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Siegenite |
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Huang C H, Knop O |
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Canadian Journal of Chemistry 49 (1971) 598-602 |
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Chalkogenides of the transition elements. VIII A X-ray and |
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neutron diffraction study of the spinel CoNi2S4 |
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Sample: examined with neutron diffraction |
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_database_code_amcsd 0012159 |
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9.424 9.424 9.424 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Biso |
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CoM .5 0 0 .5 1.24 |
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NiM .5 0 0 .5 1.24 |
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NiT .125 .125 .125 1.24 |
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S .2577 .2577 .2577 1.24 |
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Sb6O13 |
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Steward D J, Knop O, Ayasse C, Woodhams F W D |
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Canadian Journal of Chemistry 50 (1972) 690-700 |
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Structure of capillarisin |
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_cod_database_code 1500001 |
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_database_code_amcsd 0018293 |
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10.303 10.303 10.303 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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Sb1 .5 .5 .5 .0113986 |
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Sb2 0 0 0 .5 .0785239 |
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O1 .125 .125 .125 .5 .149449 |
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O2 .4304 .125 .125 .0215308 |
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Thomsenolite |
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Adhikesavalu D, Cameron T S, Knop O |
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Canadian Journal of Chemistry 63 (1985) 3322-3327 |
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Thomsenolite, NaCaAlF6*H2O: hydrogen bonding and comparison with pachnolite |
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_database_code_amcsd 0012167 |
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5.563 5.541 16.1150 90 96.35 90 P2_1/c |
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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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Na1 .2545 .1454 .2484 .0153 .0193 .0136 .0057 .0011 .0014 |
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Ca1 .1894 .6745 .0990 .0042 .0053 .0074 -.0004 -.0005 .0002 |
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Al1 .7177 .1796 .1391 .0045 .0036 .0068 .0001 -.0014 .0006 |
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F1 .5496 .4643 .1267 .0079 .0082 .0144 .0044 -.0010 -.0003 |
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F2 .9880 .3651 .1563 .0058 .0097 .0140 -.0042 -.001 .0021 |
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F3 .4408 .0102 .1273 .0084 .0114 .0145 -.0062 .0014 -.0012 |
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F4 .9039 -.0834 .1576 .0096 .0076 .0134 .0047 .0014 .0008 |
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F5 .6873 .1985 .2497 .0082 .0145 .0082 .0010 -.0004 -.0001 |
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F6 .7357 .1668 .0294 .0121 .0088 .0099 -.0023 .0003 .0010 |
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Ow1 .8008 .6599 .0059 .0094 .0078 .0136 .0013 .0002 .0013 |
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H1 .735 .622 .0583 |
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H2 .749 .8216 -.0127 |
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Weberite |
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Knop O, Cameron T S, Jochem K |
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Journal of Solid State Chemistry 43 (1982) 213-221 |
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What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: Imma refinement, T = ambient |
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_database_code_amcsd 0013477 |
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7.051 9.968 7.285 90 90 90 *Imma |
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0 .25 .25 |
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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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Na1 .25 0 .5 .0174 .0194 .0551 0 -.0046 0 |
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Na2 0 .25 .75 .0222 .0333 .0143 0 0 .0095 |
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Mg .25 0 0 .0072 .0060 .0068 0 .0008 0 |
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Al 0 .25 .25 .0076 .0067 .0070 0 0 .0019 |
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F1 0 0 .8863 .0073 .0192 .0123 0 0 0 |
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F3 0 .1648 .4709 .0177 .0152 .0092 0 0 .0014 |
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F5 .1841 .1374 .1804 .0124 .0128 .0163 .0034 .0014 -.0059 |
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Weberite |
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Knop O, Cameron T S, Jochem K |
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Journal of Solid State Chemistry 43 (1982) 213-221 |
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What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: Imma refinement, T = 133 K |
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_database_code_amcsd 0013478 |
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7.050 9.979 7.297 90 90 90 *Imma |
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0 .25 .25 |
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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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Na1 .25 0 .5 .0111 .0119 .0443 0 -.0033 0 |
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Na2 0 .25 .75 .0143 .0247 .0123 0 0 .0072 |
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Mg .25 0 0 .0045 .0045 .0075 0 .0005 0 |
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Al 0 .25 .25 .0049 .0047 .0074 0 0 .0013 |
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F1 0 0 .8862 .0051 .0134 .0111 0 0 0 |
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F3 0 .1644 .4713 .0120 .0105 .0094 0 0 .0002 |
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F5 .1845 .1374 .1804 .0085 .0088 .0141 .0032 .0014 -.0038 |
|
|
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|
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Weberite |
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Knop O, Cameron T S, Jochem K |
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Journal of Solid State Chemistry 43 (1982) 213-221 |
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What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: Imm2 refinement, T = ambient |
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_database_code_amcsd 0013479 |
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7.051 9.968 7.285 90 90 90 Imm2 |
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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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Na1 .2492 0 .4986 .0181 .0196 .0556 0 -.0049 0 |
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Na2 0 .2534 .7503 .0229 .0332 .0150 0 0 -.0097 |
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Mg .2499 0 0 .0078 .0067 .0075 0 .0007 0 |
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Al 0 .2499 .2503 .0082 .0073 .0076 0 0 -.0018 |
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F1 0 0 .8844 .0109 .0195 .0164 0 0 0 |
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F2 0 .5 .6119 .0056 .0196 .0096 0 0 0 |
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F3 0 .1663 .4700 .0222 .0153 .0113 0 0 .0006 |
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F4 0 .3367 .0282 .0151 .0174 .0084 0 0 .002 |
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F5 .1838 .1378 .1805 .0129 .0159 .0154 -.0001 .0014 -.0094 |
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F6 .3165 .1371 .8198 .0136 .0109 .0189 -.0067 .0022 .0026 |
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|
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|
| |
|
Weberite |
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Knop O, Cameron T S, Jochem K |
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Journal of Solid State Chemistry 43 (1982) 213-221 |
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What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: Imm2 refinement, T = 133 K |
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_database_code_amcsd 0013480 |
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7.050 9.979 7.297 90 90 90 Imm2 |
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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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Na1 .2498 0 .4964 .0122 .0130 .0416 0 -.0038 0 |
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Na2 0 .2533 .7479 .0153 .0254 .0135 0 0 -.0062 |
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Mg .2488 0 0 .0053 .0054 .0089 0 .0002 0 |
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Al 0 .2512 .2491 .0059 .0052 .0090 0 0 -.0005 |
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F1 0 0 .8903 .0046 .0159 .0073 0 0 0 |
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F2 0 .5 .6177 .0070 .0139 .0170 0 0 0 |
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F3 0 .1650 .4752 .0178 .0078 .0065 0 0 .0019 |
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F4 0 .3363 .0239 .0084 .0152 .0151 0 0 -.0015 |
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F5 .1862 .1372 .1845 .0072 .0095 .0182 .0021 .0000 -.0052 |
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F6 .3173 .1377 .8236 .0122 .0104 .0115 -.0024 .0025 .0024 |
|
|
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|
| |
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Weberite |
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Knop O, Cameron T S, Jochem K |
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Journal of Solid State Chemistry 43 (1982) 213-221 |
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What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: I2_12_12_1 refinement, T = ambient |
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Note: y(F6) and z(F6) corrected |
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_database_code_amcsd 0013481 |
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7.051 9.968 7.285 90 90 90 *I2_12_12_1 |
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0 .25 .5 |
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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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Na1 .25 .0003 .5 .0177 .0192 .0553 0 -.0045 0 |
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Na2 -.0027 .25 .75 .0219 .0333 .0149 0 0 .0095 |
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Mg .25 .0006 0 .0074 .0063 .0071 0 -.0008 0 |
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Al .0000 .25 .25 .0078 .0070 .0075 0 0 -.0018 |
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F1 0 0 .8863 .0078 .0191 .0127 -.0029 0 0 |
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F3 -.0016 .1648 .4709 .0184 .0159 .0095 .0035 .0004 .0014 |
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F5 .1830 .1359 .1818 .0145 .0128 .0180 .0098 .0009 -.0061 |
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F6 .3150 .6388 .6791 .0115 .0135 .0155 -.0032 .0025 -.0083 |
|
|
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|
| |
|
Weberite |
|
Knop O, Cameron T S, Jochem K |
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Journal of Solid State Chemistry 43 (1982) 213-221 |
|
What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: I2_12_12_1 refinement, T = 133 K |
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Note: y(F6) and z(F6) corrected |
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_database_code_amcsd 0013482 |
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7.050 9.979 7.297 90 90 90 *I2_12_12_1 |
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0 .25 .5 |
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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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Na1 .25 .0001 .5 .0119 .0122 .0440 0 -.0029 0 |
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Na2 -.0004 .25 .75 .0148 .0251 .0120 0 0 .0069 |
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Mg .25 .0003 0 .0048 .0048 .0076 0 .0005 0 |
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Al -.0011 .25 .25 .0056 .0050 .0076 0 0 -.0010 |
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F1 0 0 .8861 .0062 .0143 .0116 0 0 0 |
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F3 -.0001 .1644 .4713 .0123 .0109 .0102 0 -.0020 .0003 |
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F5 .1838 .1362 .1818 .0083 .0104 .0166 -.0012 -.0001 -.0033 |
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F6 .3148 .6385 .6791 .0103 .0085 .0118 .0053 .0032 -.0038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Weberite |
|
Knop O, Cameron T S, Jochem K |
| |
Journal of Solid State Chemistry 43 (1982) 213-221 |
|
What is the true space group of weberite? |
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Locality: Ivigtut, Greenland |
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Sample: I2mb refinement, T = ambient |
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Note: z(F6) corrected |
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_database_code_amcsd 0013483 |
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7.051 9.968 7.285 90 90 90 *I2mb |
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0 .25 .25 |
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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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Na1 .2544 0 .4954 .0180 .0191 .0539 0 -.0045 0 |
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Na2 0 .25 .75 .0213 .0335 .0146 0 0 .0095 |
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Mg .2522 0 .9990 .0073 .0059 .0068 0 .0008 0 |
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Al .0025 .25 .25 .0076 .0067 .0071 0 0 -.0018 |
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F1 .0043 0 .8864 .0077 .0187 .0126 0 .0015 0 |
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F3 .0042 .1649 .4709 .0180 .0156 .0094 -.0011 -.0009 .0014 |
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F5 .1874 .1376 .1813 .0143 .0135 .0154 .0018 .0021 -.0064 |
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F6 .3192 .1372 .8206 .0108 .0117 .0178 .0048 .0012 -.0051 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Weberite |
|
Knop O, Cameron T S, Jochem K |
| |
Journal of Solid State Chemistry 43 (1982) 213-221 |
|
What is the true space group of weberite? |
|
Locality: Ivigtut, Greenland |
|
Sample: I2mb refinement, T = 133 K |
|
Note: z(F6) corrected |
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_database_code_amcsd 0013484 |
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7.051 9.968 7.285 90 90 90 *I2mb |
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0 .25 .25 |
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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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Na1 .2536 0 .4958 .0121 .0122 .0432 0 -.0033 0 |
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Na2 0 .25 .75 .0142 .0253 .0123 0 0 .0070 |
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Mg .2520 0 .9992 .0052 .0047 .0078 0 .0005 0 |
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Al .0014 .25 .25 .0053 .0052 .0078 0 0 -.0012 |
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F1 .0013 0 .8862 .0054 .0140 .0118 0 .0013 0 |
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F3 .0023 .1644 .4713 .0127 .0111 .0100 -.0012 -.0010 .0000 |
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F5 .1875 .1382 .1822 .0087 .0088 .0134 .0002 -.0001 -.0030 |
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F6 .3185 .1367 .8209 .0095 .0095 .0154 .0041 .003 -.0045 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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