American Mineralogist Crystal Structure Database

7 matching records for this search.

Sulphur-beta
 
David W I F, Ibberson R M, Cox S F J, Wood P T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=62&spage=953
Acta Crystallographica B62 (2006) 953-959
Order-disorder transition in monoclinic sulfur: a precise structural study by
high-resolution neutron powder diffraction
_database_code_amcsd 0009945
10.8125 10.7232 10.6883 90 95.7460 90 P2_1
atom      x      y      z  occ  Uiso
S1    .2264 .52670  .0364      .0226
S2    .1438  .3547  .0130      .0226
S3    .2479  .2515 -.0996      .0226
S4    .3606  .1372  .0156      .0226
S5    .5328  .2190  .0399      .0226
S6    .5468  .3083  .2103      .0226
S7    .5114  .4937  .1760      .0226
S8    .3304  .5260  .2080      .0226
S9   -.2398 -.5318 -.0218      .0226
S10  -.1601 -.3591  .0047      .0226
S11  -.2700 -.2574  .1125      .0226
S12  -.3799 -.1442 -.0065      .0226
S13  -.5508 -.2279 -.0378      .0226
S14  -.5572 -.3173 -.2081      .0226
S15  -.5206 -.5025 -.1724      .0226
S16  -.3370 -.5324 -.1966      .0226
S17A  .1768 -.1126  .0837 .941 .0267
S17B -.1768  .1126 -.0837 .059 .0267
S18A  .0479 -.0748  .2069 .941 .0267
S18B -.0479  .0748 -.2069 .059 .0267
S19A  .0042  .1109  .1896 .941 .0267
S19B -.0042 -.1109 -.1896 .059 .0267
S20A -.1601  .1243  .0766 .941 .0267
S20B  .1601 -.1243 -.0766 .059 .0267
S21A -.1175  .1691 -.1006 .941 .0267
S21B  .1175 -.1691  .1006 .059 .0267
S22A -.1242  .0074 -.2037 .941 .0267
S22B  .1242 -.0074  .2037 .059 .0267
S23A  .0550 -.0545 -.2068 .941 .0267
S23B -.0550  .0545  .2068 .059 .0267
S24A  .0840 -.1918 -.0733 .941 .0267
S24B -.0840  .1918  .0733 .059 .0267
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Sulphur
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Rettig S J, Trotter J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=43&spage=2260
Acta Crystallographica C43 (1987) 2260-2262
Refinement of the structure of orthorhombic sulfur, alpha-S8
Locality: synthetic
Sample: at T = 298 K
Note: alpha phase
_database_code_amcsd 0010056
10.4646 12.8660 24.4860 90 90 90 *Fddd
.125 .125 .125
atom      x       y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S1   .85584 -.04733 -.04854 .045  .0608  .0396  .0333  .0032  .0052  .0080
S2   .70733 -.02023  .00409 .045  .0441  .0486  .0414  .0099 -.0053  .0017
S3   .78415  .03022  .07623 .046  .0580  .0370  .0426  .0010  .0041 -.0090
S4   .78596 -.09232  .12947 .043  .0336  .0623  .0338 -.0018  .0061  .0029
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Sulphur
Download hom/sulphur.pdf
Rettig S J, Trotter J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=43&spage=2260
Acta Crystallographica C43 (1987) 2260-2262
Refinement of the structure of orthorhombic sulfur, alpha-S8
Locality: synthetic
Sample: at T = 298 K
Note: alpha phase
Note: coordinate positions of atoms correspond to high-angle refinements
_database_code_amcsd 0010057
10.4646 12.8660 24.4860 90 90 90 *Fddd
.125 .125 .125
atom      x       y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S1   .85585 -.04732 -.04860 .044  .0598  .0390  .0326  .0031  .0048  .0079
S2   .70723 -.02031  .00406 .044  .0439  .0478  .0411  .0096 -.0051  .0015
S3   .78402  .03022  .07618 .045  .0572  .0366  .0424  .0011  .0061 -.0091
S4   .78595 -.09239  .12947 .043  .0332  .0618  .0331 -.0021  .0058  .0028
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Sulphur
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Crichton W A, Vaughan G B M, Mezouar M
 
Zeitschrift fur Kristallographie 216 (2001) 417-419
In situ structure solution of helical sulphur at 3 GPa and 400 deg C
Locality: synthetic
P = 3 GPa, T = 400 C
_database_code_amcsd 0011091
7.0897 7.0897 4.30238 90 90 120 P3_221
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S1   .7727 .3067 .6105   .061   .108  .0277   .054 -.0077 -.0177
S2   .8755     0   1/6   .074   .069   .033   .035 -.0032  -.006
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Sulphur
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Wyckoff R W G
 
Crystal Structures 1 (1963) 7-83
Second edition. Interscience Publishers, New York, New York
_database_code_amcsd 0011255
10.467 12.870 24.493 90 90 90 *Fddd
.125 .125 .125
atom     x     y     z
S1   .8554 .9526 .9516
S2   .7844 .0301 .0763
S3   .7069 .9795 .0040
S4   .7862 .9073 .1290
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Sulphur
Download hom/sulphur.pdf
Wyckoff R W G
 
Crystal Structures 1 (1963) 7-83
Second edition. Interscience Publishers, New York, New York
_database_code_amcsd 0011256
10.818 10.818 4.280 90 90 120 R-3
atom     x     y     z
S    .1454 .1882 .1055
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Sulphur
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Templeton L K, Templeton D H, Zalkin A
 
Inorganic Chemistry 15 (1976) 1999-2001
Crystal structure of monoclinic sulfur
Locality: synthetic
Note: this is known as the beta phase of sulfur
_database_code_amcsd 0012682
10.926 10.855 10.790 90 95.92 90 P2_1/c
atom      x      y      z occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
S1    .2333  .5251  .0299     .009949 .008168 .010613  .001208  .000364  .001352
S2    .1538  .3555  .0070     .007281 .012475 .013131 -.002119 -.000664  .001330
S3    .2572  .2523 -.1022     .012467 .009781 .008812 -.001462 -.003837 -.000687
S4    .3720  .1439  .0134     .012870 .006153 .010895 -.001738 -.002486  .000172
S5    .5398  .2283  .0381     .008996 .008211 .007510  .000911  .000429 -.000494
S6    .5531  .3154  .2075     .009843 .008656 .006272 -.000127 -.001693  .000515
S7    .5133  .4979  .1780     .009568 .007214 .009094 -.001992  .000043 -.001330
S8    .3317  .5246  .2023     .011324 .009505 .008226  .000106  .001972 -.002382
S9    .1783 -.1083  .0823  .5 .007620 .011881 .019317  .000636 -.003215  .001502
S10   .0505 -.0710  .2039  .5 .016087 .014215 .011720 -.001272 -.002786  .006009
S11   .0074  .1125  .1880  .5 .017145 .012306 .008248 -.000424 -.003858 -.001717
S12  -.1553  .1273  .0790  .5 .009737 .013367 .009984  .001483  .002572 -.000215
S13  -.1199  .1709 -.0981  .5 .010795 .009548 .009333  .000848 -.000643  .002575
S14  -.1266  .0105 -.1966  .5 .010372 .016549 .008899  .000424 -.002143 -.003219
S15   .0510 -.0466 -.2030  .5 .011642 .017186 .012371  .000000  .004501 -.002790
S16   .0899 -.1822 -.0743  .5 .009949 .008911 .020619  .000424  .000643 -.002790
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Total number of retrieved datasets: 7
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