|
Rutile |
 |
Swope R J, Smyth J R, Larson A C |
 |
American Mineralogist 80 (1995) 448-453 |
|
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
|
Sample: neutron; natural, T = 24 K |
|
_database_code_amcsd 0001735 |
|
4.587 4.587 2.954 90 90 90 P4_2/mnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .96 .0006 .0006 .0005 -.0009 0 0 |
|
Nb 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0 |
|
Cr 0 0 0 .012 .0006 .0006 .0005 -.0009 0 0 |
|
Al 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0 |
|
Fe 0 0 0 .008 .0006 .0006 .0005 -.0009 0 0 |
|
O .3045 .3045 0 .0028 .0028 .0030 -.0015 0 0 |
|
H .42 .50 0 .027 .450 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
|
American Mineralogist 80 (1995) 448-453 |
|
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
|
Sample: X-ray; natural, T = 300 K |
|
_database_code_amcsd 0001736 |
|
4.5940 4.5940 2.9586 90 90 90 P4_2/mnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .91 .0072 .0072 .0045 -.00008 0 0 |
|
Al 0 0 0 .08 .0072 .0072 .0045 -.00008 0 0 |
|
Nb 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0 |
|
Cr 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0 |
|
O .30495 .30495 0 .0057 .0057 .0044 -.00211 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
|
American Mineralogist 80 (1995) 448-453 |
|
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
|
Sample: X-ray; synthetic, T = 300 K |
|
_database_code_amcsd 0001737 |
|
4.5922 4.5922 2.9574 90 90 90 P4_2/mnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .992 .00682 .00682 .00500 -.00012 0 0 |
|
O .30496 .30496 0 .0054 .0054 .0047 -.00163 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodium alum |
|
Cromer D T, Kay M I, Larson A C |
 |
Acta Crystallographica 22 (1967) 182-187 |
|
Refinement of the alum structures. II. X-ray and neutron diffraction of |
|
NaAl(SO4)2*12H2O, gamma alum |
|
Locality: synthetic |
|
_database_code_amcsd 0009306 |
|
12.213 12.213 12.213 90 90 90 Pa3 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .5 .5 .5 .00412 .00412 .00412 -.00030 -.00030 -.00030 |
|
Al 0 0 0 .00284 .00284 .00284 .00050 .00050 .00050 |
|
S .2652 .2652 .2652 .00397 .00397 .00397 .00044 .00044 .00044 |
|
OSl .3343 .3343 .3343 .00687 .00687 .00687 -.00291 -.00291 -.00291 |
|
OS2 .2957 .2783 .1508 .01417 .00724 .00535 -.00987 .00733 -.00168 |
|
Ow3 .0767 .0403 .3188 .00619 .00591 .00419 -.00367 .00048 .00110 |
|
Ow4 .1371 .9596 .0573 .00338 .00438 .00498 .00077 -.00097 .00173 |
|
H1 .585 .319 .378 3.4 |
|
H2 .486 .308 .383 4.0 |
|
H3 .555 .202 .502 3.2 |
|
H4 .588 .339 .113 2.4 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Alum-(Na) |
|
Cromer D T, Kay M I, Larson A C |
|
Acta Crystallographica 22 (1967) 182-187 |
|
Refinement of the alum structures. II. X-ray and neutron diffraction of |
|
NaAl(SO4)2*12H2O, gamma alum |
|
Locality: synthetic |
|
_database_code_amcsd 0009307 |
|
12.213 12.213 12.213 90 90 90 Pa3 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .5 .5 .5 .00412 .00412 .00412 -.00030 -.00030 -.00030 |
|
Al 0 0 0 .00284 .00284 .00284 .00050 .00050 .00050 |
|
S .2652 .2652 .2652 .00397 .00397 .00397 .00044 .00044 .00044 |
|
OSl .3343 .3343 .3343 .00687 .00687 .00687 -.00291 -.00291 -.00291 |
|
OS2 .2957 .2783 .1508 .01417 .00724 .00535 -.00987 .00733 -.00168 |
|
Ow3 .0767 .0403 .3188 .00619 .00591 .00419 -.00367 .00048 .00110 |
|
Ow4 .1371 .9596 .0573 .00338 .00438 .00498 .00077 -.00097 .00173 |
|
H1 .585 .319 .378 3.4 |
|
H2 .486 .308 .383 4.0 |
|
H3 .555 .202 .502 3.2 |
|
H4 .588 .339 .113 2.4 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Nitrogen |
| |
Schiferl D, Cromer D T, Ryan R R, Larson A C, LeSar R, Mills R L |
|
Acta Crystallographica C39 (1983) 1151-1153 |
|
Structure of N2 at 2.94 GPa and 300 K |
|
Locality: synthetic |
|
Sample: at T = 300 K and P = 2.94 GPa |
|
_database_code_amcsd 0009982 |
|
3.595 3.595 5.845 90 90 120 P6_3/mmc |
|
atom x y z occ Biso |
|
N .2096 .5429 .8053 1/3 6.5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ba2YCu3O6.9 |
| |
Williams A, Kwei G, Dreele R, Larson A, Raistrick I, Bish D |
| |
Physical Review B - Condensed Matter 37 (1988) 7960-7962 |
|
Joint X-ray and neutron refinement of the structure of superconducting |
|
YBa2Cu3O7-x: precision structure, anisotropic thermal parameters, |
|
strain and cation disorder |
|
_cod_database_code 1000030 |
|
_database_code_amcsd 0015238 |
|
3.82030 3.88548 11.68349 90 90 90 Pmmm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Y .5 .5 .5 .0085 .0106 .0085 0 0 0 |
|
Ba .5 .5 .18393 .0078 .0096 .0198 0 0 0 |
|
Cu1 0 0 0 .0080 .0115 .0150 0 0 0 |
|
Cu2 0 0 .35501 .0033 .0036 .0207 0 0 0 |
|
O1 0 .5 0 .91 .0161 .0104 .0080 0 0 0 |
|
O2 .5 0 .37819 .0039 .0068 .0203 0 0 0 |
|
O3 0 .5 .37693 .0109 .0084 .0056 0 0 0 |
|
O4 0 0 .15840 .0162 .0123 .0097 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
