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Zircosulfate |
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Singer J, Cromer D T |
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Acta Crystallographica 12 (1959) 719-723 |
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The crystal structure analysis of zirconium sulphate tetrahydrate |
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Locality: synthetic |
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_database_code_amcsd 0009235 |
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25.92 11.62 5.532 90 90 90 Fddd |
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atom x y z Biso |
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Zr 0 0 0 .453 |
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S .3065 0 0 .881 |
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O1 .0874 .2292 .5375 1.46 |
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O2 .0223 .1486 .7847 1.63 |
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Wat3 .0659 .0551 .2170 1.74 |
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Sodium alum |
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Cromer D T, Kay M I, Larson A C |
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Acta Crystallographica 22 (1967) 182-187 |
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Refinement of the alum structures. II. X-ray and neutron diffraction of |
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NaAl(SO4)2*12H2O, gamma alum |
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Locality: synthetic |
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_database_code_amcsd 0009306 |
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12.213 12.213 12.213 90 90 90 Pa3 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .5 .5 .5 .00412 .00412 .00412 -.00030 -.00030 -.00030 |
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Al 0 0 0 .00284 .00284 .00284 .00050 .00050 .00050 |
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S .2652 .2652 .2652 .00397 .00397 .00397 .00044 .00044 .00044 |
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OSl .3343 .3343 .3343 .00687 .00687 .00687 -.00291 -.00291 -.00291 |
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OS2 .2957 .2783 .1508 .01417 .00724 .00535 -.00987 .00733 -.00168 |
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Ow3 .0767 .0403 .3188 .00619 .00591 .00419 -.00367 .00048 .00110 |
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Ow4 .1371 .9596 .0573 .00338 .00438 .00498 .00077 -.00097 .00173 |
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H1 .585 .319 .378 3.4 |
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H2 .486 .308 .383 4.0 |
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H3 .555 .202 .502 3.2 |
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H4 .588 .339 .113 2.4 |
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Alum-(Na) |
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Cromer D T, Kay M I, Larson A C |
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Acta Crystallographica 22 (1967) 182-187 |
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Refinement of the alum structures. II. X-ray and neutron diffraction of |
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NaAl(SO4)2*12H2O, gamma alum |
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Locality: synthetic |
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_database_code_amcsd 0009307 |
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12.213 12.213 12.213 90 90 90 Pa3 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .5 .5 .5 .00412 .00412 .00412 -.00030 -.00030 -.00030 |
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Al 0 0 0 .00284 .00284 .00284 .00050 .00050 .00050 |
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S .2652 .2652 .2652 .00397 .00397 .00397 .00044 .00044 .00044 |
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OSl .3343 .3343 .3343 .00687 .00687 .00687 -.00291 -.00291 -.00291 |
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OS2 .2957 .2783 .1508 .01417 .00724 .00535 -.00987 .00733 -.00168 |
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Ow3 .0767 .0403 .3188 .00619 .00591 .00419 -.00367 .00048 .00110 |
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Ow4 .1371 .9596 .0573 .00338 .00438 .00498 .00077 -.00097 .00173 |
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H1 .585 .319 .378 3.4 |
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H2 .486 .308 .383 4.0 |
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H3 .555 .202 .502 3.2 |
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H4 .588 .339 .113 2.4 |
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Nitrogen |
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Cromer D T, Mills R L, Schiferl D, Schwalbe L A |
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Acta Crystallographica B37 (1981) 8-11 |
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The structure of N2 at 49 kbar and 299 K |
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Locality: synthetic |
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Sample: at T = 299 K and P = 4.9 GPa |
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Note: model #4 |
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_database_code_amcsd 0009728 |
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6.164 6.164 6.164 90 90 90 Pm3n |
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atom x y z occ Biso |
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N1 .042 .042 .042 .25 7.3 |
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N2 .239 .531 .080 .25 5.2 |
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Antimony |
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Schiferl D, Cromer D T, Jamieson J C |
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Acta Crystallographica B37 (1981) 807-810 |
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Structure determinations on Sb up to 85 x 10^2 MPa |
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Locality: synthetic |
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Sample: at P = 6.3 GPa |
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Note: known as the A7 rhombohedral-type structure |
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_database_code_amcsd 0009736 |
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4.214 4.214 10.569 90 90 120 R-3m |
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atom x y z |
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Sb 0 0 .23966 |
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Antimony |
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Schiferl D, Cromer D T, Jamieson J C |
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Acta Crystallographica B37 (1981) 807-810 |
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Structure determinations on Sb up to 85 x 10^2 MPa |
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Locality: synthetic |
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Sample: at P = 6.8 GPa |
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Note: known as the A7 rhombohedral-type structure |
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_database_code_amcsd 0009737 |
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4.210 4.210 10.530 90 90 120 R-3m |
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atom x y z |
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Sb 0 0 .24009 |
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Antimony |
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Schiferl D, Cromer D T, Jamieson J C |
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Acta Crystallographica B37 (1981) 807-810 |
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Structure determinations on Sb up to 85 x 10^2 MPa |
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Locality: synthetic |
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Sample: at P = 7.15 GPa |
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Note: known as the A7 rhombohedral-type structure |
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_database_code_amcsd 0009738 |
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4.198 4.198 10.485 90 90 120 R-3m |
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atom x y z |
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Sb 0 0 .24071 |
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Antimony |
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Schiferl D, Cromer D T, Jamieson J C |
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Acta Crystallographica B37 (1981) 807-810 |
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Structure determinations on Sb up to 85 x 10^2 MPa |
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Locality: synthetic |
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Sample: at P = 7.7 GPa |
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Note: known as the A7 rhombohedral-type structure |
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_database_code_amcsd 0009739 |
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4.196 4.196 10.455 90 90 120 R-3m |
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atom x y z |
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Sb 0 0 .24098 |
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Nitrogen |
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Schiferl D, Cromer D T, Ryan R R, Larson A C, LeSar R, Mills R L |
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Acta Crystallographica C39 (1983) 1151-1153 |
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Structure of N2 at 2.94 GPa and 300 K |
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Locality: synthetic |
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Sample: at T = 300 K and P = 2.94 GPa |
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_database_code_amcsd 0009982 |
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3.595 3.595 5.845 90 90 120 P6_3/mmc |
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atom x y z occ Biso |
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N .2096 .5429 .8053 1/3 6.5 |
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Cu(HCOO)2*4H2O |
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Okada K, Kay M I, Cromer D T, Almodovar I |
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Journal of Chemical Physics 44 (1966) 1648-1653 |
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Crystal structure by neutron diffraction and the antiferroelectric phase |
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transition in copper formate tetrahydrate |
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_database_code_amcsd 0012979 |
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8.15 8.18 6.35 90 101.083 90 P2_1/a |
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atom x y z occ Biso |
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Cu 0 0 0 1.02 |
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C .237 .269 .024 1.04 |
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OF1 .205 -.092 -.080 1.27 |
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OF2 .116 .213 .088 1.34 |
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Ow1 .430 .401 .641 1.94 |
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Ow2 .089 .357 .482 2.59 |
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HF .207 .692 .071 4.2 |
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H1 .311 .385 .592 .75 3.3 |
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H2 .481 .296 .592 .75 3.6 |
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H3 .473 .462 .518 .5 3.9 |
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H4 .084 .320 .339 3.7 |
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H5 .029 .475 .480 .5 4.7 |
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H6 .195 .431 .585 .25 3.7 |
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H7 .040 .269 .533 .25 0.9 |
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