American Mineralogist Crystal Structure Database

6 matching records for this search.

Beta-sulfur
 
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 0009946
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-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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View JMOL 3-D Structure (permalink)
 
Buckminsterfullerene
 
David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Hare J P
Kroto H W, Taylor R, Walton D R M
 
Nature 353 (1991) 147-149
Crystal structure and bonding of ordered C60
Locality: synthetic
Sample: at T = 5 K
Note: phase: carbon C60
_database_code_amcsd 0014679
14.04078 14.04078 14.04078 90 90 90 Pa3
atom     x      y      z Biso
C11  .2294 -.0325  .1010   .3
C12  .2467 -.0540  .0061   .3
C21  .2081  .0646  .1289   .3
C22  .2066 -.1401 -.0360   .3
C23  .1710 -.0963  .1590   .3
C34  .2236  .1122 -.0371   .3
C24  .2439  .0192 -.0636   .3
C31  .2053  .1349  .0616   .3
C32  .1503 -.2017  .0202   .3
C33  .1323 -.1793  .1186   .3
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View JMOL 3-D Structure (permalink)
 
Ba2 Ca2 Cu3 Hg O8.16
 
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M
 
Physical Review B52 (1995) 15551-15557
Pressure-induced structural changes in superconducting
Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds
_cod_database_code 1008863
_database_code_amcsd 0016731
3.85159 3.85159 15.7644 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Ba1  .5 .5 .1696
Ca1  .5 .5 .3950
Cu1   0  0    .5
Cu2   0  0 .2986
O1    0 .5    .5
O2   .5  0 .3014
O3    0  0 .1256
O4   .5 .5     0 .16
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ba2 Ca2 Cu3 Hg O8.16
 
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M
 
Physical Review B52 (1995) 15551-15557
Pressure-induced structural changes in superconducting
Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds
_cod_database_code 1008864
_database_code_amcsd 0016732
3.8089 3.8089 15.400 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Ba1  .5 .5 .1674
Ca1  .5 .5 .3999
Cu1   0  0    .5
Cu2   0  0 .2963
O1    0 .5    .5
O2   .5  0 .3015
O3    0  0 .1265
O4   .5 .5     0 .16
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ba2 Ca2 Cu3 Hg O8.16
 
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M
 
Physical Review B52 (1995) 15551-15557
Pressure-induced structural changes in superconducting
Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds
_cod_database_code 1008865
_database_code_amcsd 0016733
3.7608 3.7608 15.018 90 90 90 P4/mmm
atom  x  y     z occ
Hg1   0  0     0
Ba1  .5 .5 .1651
Ca1  .5 .5 .3931
Cu1   0  0    .5
Cu2   0  0 .2934
O1    0 .5    .5
O2   .5  0 .3003
O3    0  0 .1309
O4   .5 .5     0 .16
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 6
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