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EuMo6S8 |
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Kubel F, Yvon K |
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Acta Crystallographica C46 (1990) 181-186 |
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Structural phase transitions in Chevrel phases containing divalent |
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metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8 |
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at low temperature |
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Sample: T = 112 K |
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_database_code_amcsd 0010094 |
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6.5378 6.5378 6.5378 88.809 88.809 88.809 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) |
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Eu 0 0 0 .0045 .0045 .0045 -.0021 -.0021 -.0021 |
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Mo .22840 .56297 .41866 .0018 .0016 .0014 -.0008 -.0003 -.0006 |
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S1 .12444 .38158 .74434 .0022 .0034 .0035 -.0013 -.0005 -.0005 |
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S2 .2449 .2449 .2449 .004 .004 .004 -.0001 -.0001 -.0001 |
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EuMo6S8 |
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Kubel F, Yvon K |
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Acta Crystallographica C46 (1990) 181-186 |
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Structural phase transitions in Chevrel phases containing divalent |
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metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8 |
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at low temperature |
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Sample: T = 40 K |
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_database_code_amcsd 0010095 |
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6.4692 6.5651 6.5986 89.179 89.184 88.009 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) |
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Eu 0 0 0 .00807 .0057 .00613 -.00257 -.00227 -.00144 |
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Mo1 .23322 .56160 .42152 .00695 .0040 .00562 -.00218 -.00206 -.00076 |
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Mo2 .41918 .22702 .56285 .00696 .0047 .00550 -.00202 -.00179 -.00074 |
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Mo3 .56450 .41778 .22751 .00739 .0050 .00543 -.00220 -.00223 -.00045 |
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S1 .1250 .3822 .7460 .0083 .0057 .0074 -.0020 -.0016 -.0003 |
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S2 .2511 .2400 .2457 .0099 .0032 .0073 -.0037 -.0028 -.0015 |
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S3 .3816 .7411 .1261 .0088 .0033 .0073 -.0013 -.0031 -.0009 |
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S4 .7458 .1230 .3785 .0088 .0038 .0079 -.0023 -.0023 .0001 |
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BaMo6S8 |
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Kubel F, Yvon K |
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Acta Crystallographica C46 (1990) 181-186 |
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Structural phase transitions in Chevrel phases containing divalent |
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metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8 |
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at low temperature |
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Sample: T = 177 K |
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_database_code_amcsd 0010096 |
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6.6441 6.6441 6.6441 88.562 88.562 88.562 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) |
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Ba 0 0 0 .0099 .0099 .0099 -.00247 -.00247 -.00247 |
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Mo .23479 .56589 .41741 .0076 .0066 .0064 -.00150 -.0011 -.0010 |
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S1 .1233 .3907 .7365 .0075 .0114 .0111 -.0021 -.0008 -.0007 |
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S2 .2512 .2512 .2512 .0106 .0106 .0106 -.0024 -.0024 -.0024 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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BaMo6S8 |
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Kubel F, Yvon K |
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Acta Crystallographica C46 (1990) 181-186 |
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Structural phase transitions in Chevrel phases containing divalent |
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metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8 |
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at low temperature |
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Sample: T = 173 K |
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_database_code_amcsd 0010097 |
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6.5896 6.6500 6.6899 88.731 88.818 88.059 P-1 |
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atom x y z |
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Ba 0 0 0 |
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Mo1 .23750 .56443 .41916 |
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Mo2 .41765 .23305 .56528 |
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Mo3 .56678 .41669 .23264 |
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S1 .1240 .3924 .7369 |
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S2 .2556 .2469 .2524 |
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S3 .3915 .7359 .1247 |
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S4 .7376 .1224 .3878 |
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PbFI |
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Weil M, Kubel F |
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Acta Crystallographica E57 (2001) i80-i81 |
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Matlockite-type PbFI |
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_database_code_amcsd 0010361 |
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4.2374 4.2374 8.800 90 90 90 *P4/nmm |
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.25 -.25 0 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .25 .25 .16392 .0225 .0178 .0178 .0318 0 0 0 |
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I .25 .25 .66297 .0177 .0147 .0147 .0237 0 0 0 |
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F .75 .25 0 .022 .017 .017 .032 0 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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KPrF4 |
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Werner F, Weil M, Kubel F |
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Acta Crystallographica E59 (2003) i47-i49 |
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KPrF4 |
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_database_code_amcsd 0010403 |
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6.2727 3.7821 15.578 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .27642 .75 .20181 .01499 .0110 .0213 .0126 0 .0006 0 |
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Pr .25113 .25 .438200 .00661 .00646 .00644 .00693 0 .00008 0 |
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F1 .1374 .25 .03669 .0128 .0106 .0131 .0147 0 .0026 0 |
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F2 -.0044 .75 .44107 .0102 .0099 .0097 .0109 0 .0005 0 |
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F3 .3956 .75 .36516 .0113 .0124 .0106 .0110 0 .0026 0 |
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F4 .0883 .25 .30555 .0143 .0170 .0158 .0101 0 -.0026 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Chambersite |
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Kubel F, Crottaz O |
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Zeitschrift fur Kristallographie 211 (1996) 924-924 |
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Crystal structure of manganese chlorine boracite, Mn3B7O13Cl |
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Locality: synthetic |
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_database_code_amcsd 0011067 |
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8.678 8.688 12.290 90 90 90 Pca2_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 .7617 .2520 .2211 .0077 .0081 .0159 .0004 .0015 .000 |
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Mn2 .4823 .5333 .4994 .0137 .0129 .0083 -.0045 -.0001 -.0003 |
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Mn3 -.0162 .0334 .5028 .0153 .0126 .0074 .0042 -.0002 -.0001 |
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B1 .503 .496 .249 .01 |
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B2 .2561 .249 .4958 .009 |
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B3 .002 -.005 .2495 .009 |
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B4 .4561 .249 .3506 .01 |
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B5 .2474 .401 .169 .008 |
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B6 .9045 .751 .8209 .01 |
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B7 .7528 .902 .669 .007 |
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O1 .2283 .250 .236 .009 |
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O2 .5401 .3317 .2758 .009 |
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O3 .3827 .3241 .4343 .009 |
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O4 .9717 .1599 .2744 .009 |
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O5 .3171 .3629 .0653 .008 |
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O6 .1657 .9750 .2254 .009 |
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O7 .1432 .1810 .4222 .01 |
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O8 .3390 .5136 .2275 .009 |
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O9 .1765 .1243 .0639 .01 |
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O10 .9515 .5933 .8395 .009 |
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O11 .5347 .9088 .8513 .007 |
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O12 .9081 .5365 .6528 .008 |
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O13 .5897 .9429 .6588 .008 |
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Cl .7691 .2504 .5087 .0164 .0151 .016 .000 .0014 .002 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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