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Beta-sulphur |
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David W I F, Ibberson R M, Cox S F J, Wood P T |
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Acta Crystallographica B62 (2006) 953-959 |
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Order-disorder transition in monoclinic sulfur: a precise structural study by |
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high-resolution neutron powder diffraction |
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_database_code_amcsd 0009945 |
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10.8125 10.7232 10.6883 90 95.7460 90 P2_1 |
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atom x y z occ Uiso |
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S1 .2264 .52670 .0364 .0226 |
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S2 .1438 .3547 .0130 .0226 |
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S3 .2479 .2515 -.0996 .0226 |
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S4 .3606 .1372 .0156 .0226 |
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S5 .5328 .2190 .0399 .0226 |
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S6 .5468 .3083 .2103 .0226 |
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S7 .5114 .4937 .1760 .0226 |
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S8 .3304 .5260 .2080 .0226 |
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S9 -.2398 -.5318 -.0218 .0226 |
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S10 -.1601 -.3591 .0047 .0226 |
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S11 -.2700 -.2574 .1125 .0226 |
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S12 -.3799 -.1442 -.0065 .0226 |
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S13 -.5508 -.2279 -.0378 .0226 |
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S14 -.5572 -.3173 -.2081 .0226 |
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S15 -.5206 -.5025 -.1724 .0226 |
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S16 -.3370 -.5324 -.1966 .0226 |
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S17A .1768 -.1126 .0837 .941 .0267 |
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S17B -.1768 .1126 -.0837 .059 .0267 |
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S18A .0479 -.0748 .2069 .941 .0267 |
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S18B -.0479 .0748 -.2069 .059 .0267 |
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S19A .0042 .1109 .1896 .941 .0267 |
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S19B -.0042 -.1109 -.1896 .059 .0267 |
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S20A -.1601 .1243 .0766 .941 .0267 |
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S20B .1601 -.1243 -.0766 .059 .0267 |
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S21A -.1175 .1691 -.1006 .941 .0267 |
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S21B .1175 -.1691 .1006 .059 .0267 |
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S22A -.1242 .0074 -.2037 .941 .0267 |
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S22B .1242 -.0074 .2037 .059 .0267 |
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S23A .0550 -.0545 -.2068 .941 .0267 |
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S23B -.0550 .0545 .2068 .059 .0267 |
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S24A .0840 -.1918 -.0733 .941 .0267 |
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S24B -.0840 .1918 .0733 .059 .0267 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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Beta-sulfur |
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David W I F, Ibberson R M, Cox S F J, Wood P T |
|
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 |
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atom x y z occ Uiso |
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S1 .2264 .52670 .0364 .0226 |
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S2 .1438 .3547 .0130 .0226 |
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S3 .2479 .2515 -.0996 .0226 |
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S4 .3606 .1372 .0156 .0226 |
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S5 .5328 .2190 .0399 .0226 |
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S6 .5468 .3083 .2103 .0226 |
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S7 .5114 .4937 .1760 .0226 |
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S8 .3304 .5260 .2080 .0226 |
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S9 -.2398 -.5318 -.0218 .0226 |
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S10 -.1601 -.3591 .0047 .0226 |
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S11 -.2700 -.2574 .1125 .0226 |
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S12 -.3799 -.1442 -.0065 .0226 |
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S13 -.5508 -.2279 -.0378 .0226 |
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S14 -.5572 -.3173 -.2081 .0226 |
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S15 -.5206 -.5025 -.1724 .0226 |
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S16 -.3370 -.5324 -.1966 .0226 |
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S17A .1768 -.1126 .0837 .941 .0267 |
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S17B -.1768 .1126 -.0837 .059 .0267 |
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S18A .0479 -.0748 .2069 .941 .0267 |
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S18B -.0479 .0748 -.2069 .059 .0267 |
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S19A .0042 .1109 .1896 .941 .0267 |
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S19B -.0042 -.1109 -.1896 .059 .0267 |
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S20A -.1601 .1243 .0766 .941 .0267 |
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S20B .1601 -.1243 -.0766 .059 .0267 |
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S21A -.1175 .1691 -.1006 .941 .0267 |
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S21B .1175 -.1691 .1006 .059 .0267 |
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S22A -.1242 .0074 -.2037 .941 .0267 |
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S22B .1242 -.0074 .2037 .059 .0267 |
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S23A .0550 -.0545 -.2068 .941 .0267 |
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S23B -.0550 .0545 .2068 .059 .0267 |
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S24A .0840 -.1918 -.0733 .941 .0267 |
|
S24B -.0840 .1918 .0733 .059 .0267 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Buckmisterfullerene |
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David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Hare J P |
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Krote H W, Taylor R, Walton D R M |
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Nature 353 (1991) 147-149 |
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Crystal structure and bonding of ordered C60 |
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Locality: synthetic |
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Sample: at T = 5 K |
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Note: phase: carbon C60 |
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_database_code_amcsd 0014679 |
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14.04078 14.04078 14.04078 90 90 90 Pa3 |
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atom x y z Biso |
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C11 .2294 -.0325 .1010 .3 |
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C12 .2467 -.0540 .0061 .3 |
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C21 .2081 .0646 .1289 .3 |
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C22 .2066 -.1401 -.0360 .3 |
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C23 .1710 -.0963 .1590 .3 |
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C34 .2236 .1122 -.0371 .3 |
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C24 .2439 .0192 -.0636 .3 |
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C31 .2053 .1349 .0616 .3 |
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C32 .1503 -.2017 .0202 .3 |
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C33 .1323 -.1793 .1186 .3 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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Ba2 Ca2 Cu3 Hg O8.16 |
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Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M |
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Physical Review B 52 (1995) 15551-15557 |
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Pressure-induced structural changes in superconducting |
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Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds |
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_cod_database_code 1008863 |
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_database_code_amcsd 0016731 |
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3.85159 3.85159 15.7644 90 90 90 P4/mmm |
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atom x y z occ |
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Hg1 0 0 0 |
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Ba1 .5 .5 .1696 |
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Ca1 .5 .5 .3950 |
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Cu1 0 0 .5 |
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Cu2 0 0 .2986 |
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O1 0 .5 .5 |
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O2 .5 0 .3014 |
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O3 0 0 .1256 |
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O4 .5 .5 0 .16 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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|
Ba2 Ca2 Cu3 Hg O8.16 |
| |
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M |
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Physical Review B 52 (1995) 15551-15557 |
|
Pressure-induced structural changes in superconducting |
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Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds |
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_cod_database_code 1008864 |
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_database_code_amcsd 0016732 |
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3.8089 3.8089 15.400 90 90 90 P4/mmm |
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atom x y z occ |
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Hg1 0 0 0 |
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Ba1 .5 .5 .1674 |
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Ca1 .5 .5 .3999 |
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Cu1 0 0 .5 |
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Cu2 0 0 .2963 |
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O1 0 .5 .5 |
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O2 .5 0 .3015 |
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O3 0 0 .1265 |
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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
|
| |
|
Ba2 Ca2 Cu3 Hg O8.16 |
| |
Armstrong A, David W, Gameson I, Edwards P, Capponi J, Bordet P, Marezio M |
| |
Physical Review B 52 (1995) 15551-15557 |
|
Pressure-induced structural changes in superconducting |
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Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds |
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_cod_database_code 1008865 |
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_database_code_amcsd 0016733 |
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3.7608 3.7608 15.018 90 90 90 P4/mmm |
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atom x y z occ |
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Hg1 0 0 0 |
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Ba1 .5 .5 .1651 |
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Ca1 .5 .5 .3931 |
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Cu1 0 0 .5 |
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Cu2 0 0 .2934 |
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O1 0 .5 .5 |
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O2 .5 0 .3003 |
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O3 0 0 .1309 |
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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
|
| |
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