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Bismuthinite |
 |
Kyono A, Kimata M |
 |
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb.910Bi1.090S3 |
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11.256 3.8966 11.205 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47868 .25 .32581 .426 1.76 .0289 .0189 .0189 0 .0019 0 |
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Bi1 .47868 .25 .32581 .574 1.76 .0289 .0189 .0189 0 .0019 0 |
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Sb2 .34476 .75 .03390 .484 1.83 .0213 .0229 .0253 0 -.0022 0 |
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Bi2 .34476 .75 .03390 .516 1.83 .0213 .0229 .0253 0 -.0022 0 |
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S1 .2872 .25 .1929 1.35 .018 .019 .014 0 -.005 0 |
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S2 .5491 .75 .1276 1.35 .016 .020 .015 0 .001 0 |
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S3 .3746 .75 .4410 1.51 .022 .019 .017 0 .008 0 |
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Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb0.387Bi1.613S3 |
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11.336 3.9562 11.186 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .48158 .25 .32569 .178 1.71 .0307 .0154 .0190 0 .0023 0 |
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Bi1 .48158 .25 .32569 .822 1.71 .0307 .0154 .0190 0 .0023 0 |
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Sb2 .34232 .75 .03411 .210 1.82 .0256 .0199 .0236 0 -.0011 0 |
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Bi2 .34232 .75 .03411 .790 1.82 .0256 .0199 .0236 0 -.0011 0 |
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S1 .2850 .25 .1939 1.30 .024 .015 .011 0 -.003 0 |
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S2 .5495 .75 .1287 1.37 .021 .016 .015 0 -.003 0 |
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S3 .3756 .75 .4415 1.60 .028 .020 .014 0 .001 0 |
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| Download AMC data (View Text File)
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Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb0.362Bi1.638S3 |
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11.310 3.9526 11.119 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .48127 .25 .32580 .166 1.38 .0184 .0145 .0194 0 .0029 0 |
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Bi1 .48127 .25 .32580 .834 1.38 .0184 .0145 .0194 0 .0029 0 |
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Sb2 .34257 .75 .03429 .196 1.49 .0131 .0194 .0240 0 -.0017 0 |
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Bi2 .34257 .75 .03429 .804 1.49 .0131 .0194 .0240 0 -.0017 0 |
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S1 .2862 .25 .1931 0.96 .007 .016 .014 0 .001 0 |
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S2 .5494 .75 .1275 1.04 .011 .016 .013 0 .000 0 |
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S3 .3762 .75 .4411 1.14 .011 .019 .014 0 .002 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb0.320Bi1.680S3 |
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11.3180 3.9547 11.1631 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .48165 .25 .32575 .144 1.310 .0198 .0136 .0163 0 .0027 0 |
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Bi1 .48165 .25 .32575 .856 1.310 .0198 .0136 .0163 0 .0027 0 |
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Sb2 .34226 .75 .03421 .176 1.396 .0146 .0178 .0206 0 -.0014 0 |
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Bi2 .34226 .75 .03421 .824 1.396 .0146 .0178 .0206 0 -.0014 0 |
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S1 .2850 .25 .1937 .96 .0122 .0158 .0086 0 -.0018 0 |
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S2 .5496 .75 .1279 .89 .0130 .0123 .0085 0 .0015 0 |
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S3 .3759 .75 .4414 1.08 .0143 .0161 .0107 0 .0020 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
|
Sample #1 |
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11.316 3.9709 11.178 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 .48339 .25 .32581 1.46 .0215 .0164 .0175 0 -.0034 0 |
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Bi2 .34069 .75 .03429 1.58 .0184 .0213 .0204 0 .0012 0 |
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S1 .2854 .25 .1941 1.12 .016 .013 .013 0 -.002 0 |
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S2 .5500 .75 .1284 1.32 .018 .019 .014 0 .001 0 |
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S3 .3756 .75 .4423 1.27 .017 .018 .013 0 -.002 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
|
Sample #2 |
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11.345 3.994 11.193 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 .4835 .25 .3257 1.47 .0199 .0150 .0208 0 .0040 0 |
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Bi2 .3407 .75 .0339 1.50 .0158 .0192 .0221 0 -.0018 0 |
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S1 .2835 .25 .1943 1.1 .013 .016 .013 0 -.004 0 |
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S2 .5495 .75 .1286 1.2 .017 .015 .014 0 .003 0 |
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S3 .3767 .75 .4414 1.0 .012 .016 .009 0 .003 0 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
|
in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
|
Sample #3 |
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11.3540 3.9911 11.188 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 .4833 .25 .3256 1.30 .0216 .0107 .0172 0 -.0023 0 |
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Bi2 .3408 .75 .0341 1.42 .0192 .0150 .0199 0 .0012 0 |
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S1 .2829 .25 .1920 .9 .014 .016 .003 0 .004 0 |
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S2 .5492 .75 .1287 .9 .010 .012 .014 0 -.003 0 |
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S3 .3752 .75 .4425 .8 .011 .014 .005 0 -.001 0 |
|
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| Download AMC data (View Text File)
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Bismuthinite |
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Caracas R, Gonze X |
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Physics and Chemistry of Minerals 32 (2005) 295-300 |
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First-principles study of the electronic properties of A2B3 minerals, |
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with A=Bi,Sb and B=S,Se |
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Note: Hypothetical sulphosalt structure derived from density functional theory |
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11.305 3.981 11.147 90 90 90 Pnma |
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atom x y z |
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Bi1 .5165 .25 .1748 |
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Bi2 .6596 .75 .4655 |
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S1 .6230 .75 .0575 |
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S2 .7153 .25 .3063 |
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S3 .4508 .75 .3730 |
|
|
| Download AMC data (View Text File)
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Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
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Crystal structure and cation lone electron pair activity |
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of Bi2S3 between 0 and 10 GPa |
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Locality: synthetic |
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Sample: P = .0001 GPa |
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11.269 3.9717 11.129 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 .0164 .25 .6745 .0204 |
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Bi2 .3406 .25 .4661 .0210 |
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S1 .0494 .25 .1311 .019 |
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S2 .3773 .25 .0604 .022 |
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S3 .2165 .25 .8069 .019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
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Locality: synthetic |
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Sample: P = .97 GPa |
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11.136 3.9574 11.035 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 .0123 .25 .6746 .0192 |
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Bi2 .3381 .25 .4658 .0223 |
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S1 .0503 .25 .1266 .014 |
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S2 .3742 .25 .0603 .016 |
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S3 .2171 .25 .8062 .018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
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Locality: synthetic |
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Sample: P = 2.43 GPa |
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10.987 3.9353 10.903 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 .0077 .25 .6744 .0168 |
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Bi2 .3347 .25 .4660 .0200 |
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S1 .0526 .25 .1294 .015 |
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S2 .3744 .25 .0591 .017 |
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S3 .2200 .25 .8033 .015 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
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Locality: synthetic |
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Sample: P = 3.53 GPa |
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10.907 3.9191 10.822 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 .0049 .25 .6744 .0173 |
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Bi2 .3331 .25 .4663 .0209 |
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S1 .0527 .25 .1280 .012 |
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S2 .3737 .25 .0610 .014 |
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S3 .2211 .25 .8026 .021 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
|
Locality: synthetic |
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Sample: P = 5.92 GPa |
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10.758 3.8833 10.650 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 -.0004 .25 .6744 .0161 |
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Bi2 .3292 .25 .4668 .0182 |
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S1 .0523 .25 .1297 .014 |
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S2 .3754 .25 .0599 .015 |
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S3 .2207 .25 .7983 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
|
Locality: synthetic |
|
Sample: P = 7.22 GPa |
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10.701 3.8655 10.565 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 -.0029 .25 .6744 .0160 |
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Bi2 .3275 .25 .4674 .0177 |
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S1 .0493 .25 .1296 .011 |
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S2 .3745 .25 .0607 .016 |
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S3 .2232 .25 .7990 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
|
Locality: synthetic |
|
Sample: P = 8.30 GPa |
|
10.659 3.8525 10.510 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 -.0046 .25 .6746 .0157 |
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Bi2 .3263 .25 .4674 .0167 |
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S1 .0534 .25 .1301 .012 |
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S2 .3752 .25 .0613 .014 |
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S3 .2225 .25 .7966 .015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bismuthinite |
|
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T |
| |
Physics and Chemistry of Minerals 32 (2005) 578-584 |
|
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa |
|
Locality: synthetic |
|
Sample: P = 9.18 GPa |
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10.634 3.8423 10.463 90 90 90 Pnma |
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atom x y z Uiso |
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Bi1 -.0056 .25 .6748 .0155 |
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Bi2 .3253 .25 .4677 .0171 |
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S1 .0529 .25 .1296 .013 |
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S2 .3724 .25 .0602 .015 |
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S3 .2223 .25 .7963 .013 |
|
|
| Download AMC data (View Text File)
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|
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Bismuth |
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Wyckoff R W G |
| |
Crystal Structures 1 (1963) 7-83 |
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Second edition. Interscience Publishers, New York, New York |
|
4.7459 4.7459 4.7459 57.237 57.237 57.237 R-3m |
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atom x y z |
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Bi .237 .237 .237 |
|
|
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|
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Bismuth |
|
Davey W P |
| |
Physical Review 25 (1925) 753-761 |
|
Lattice constants of twelve common metals |
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Locality: synthetic |
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Note: lattice parameter is average of runs 1 & 2 |
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4.539 4.539 11.829 90 90 120 P6_3/mmc |
|
atom x y z |
|
Bi 1/3 2/3 .25 |
|
|
| Download AMC data (View Text File)
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|
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Bismuth |
|
Schiferl D, Barrett CS |
| |
Journal of Applied Crystallography 2 (1969) 30-36 |
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The crystal structure of arsenic at 4.2, 78 and 299 K |
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Sample: T = 4.2 K |
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4.5330 4.5330 11.797 90 90 120 R3m |
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atom x y z |
|
Bi 0 0 .23407 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bismuth |
|
Schiferl D, Barrett CS |
| |
Journal of Applied Crystallography 2 (1969) 30-36 |
|
The crystal structure of arsenic at 4.2, 78 and 299 K |
|
Sample: T = 78 K |
|
4.5350 4.5350 11.814 90 90 120 R3m |
|
atom x y z |
|
Bi 0 0 .23400 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bismuth |
|
Schiferl D, Barrett CS |
| |
Journal of Applied Crystallography 2 (1969) 30-36 |
|
The crystal structure of arsenic at 4.2, 78 and 299 K |
|
Sample: T = 298 K |
|
4.5460 4.5460 11.862 90 90 120 R3m |
|
atom x y z |
|
Bi 0 0 .23389 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bismuth |
|
Straumanis M E |
| |
Journal of Applied Physics 20 (1949) 726-734 |
|
The precision determination of lattice constants by the powder and rotation |
|
crystal methods and applications |
|
Locality: synthetic |
|
Sample: at T = 25 C |
|
4.53674 4.53674 5.19983 90 90 120 P6_3/mmc |
|
atom x y z |
|
Bi 1/3 2/3 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bismuth |
|
Jette E R, Foote F |
| |
Journal of Chemical Physics 3 (1935) 605-616 |
|
Precision determination of lattice constants |
|
Locality: synthetic |
|
Sample: at T = 25 C |
|
Note: lattice parameter is average of three samples |
|
4.5372 4.5372 11.8381 90 90 120 P6_3/mmc |
|
atom x y z |
|
Bi 1/3 2/3 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
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