| Line | |
|---|
| 1 | # This CIF was taken from ICSD data (exported using Alan Hewat's wonderful
|
|---|
| 2 | # web software for ICSD). The unit cell & coordinates have been buggered
|
|---|
| 3 | # from the Cox values to make the GSAS refinement do a little bit of work.
|
|---|
| 4 |
|
|---|
| 5 | data_Corundum-Al2O3-Cox
|
|---|
| 6 |
|
|---|
| 7 | _audit_creation_date 01:12:02
|
|---|
| 8 |
|
|---|
| 9 | _chemical_name_systematic 'Aluminium oxide '
|
|---|
| 10 | _chemical_formula_structural 'Al2O3'
|
|---|
| 11 | _chemical_formula_sum ' AL2 O3 '
|
|---|
| 12 |
|
|---|
| 13 | _publ_section_title
|
|---|
| 14 | ;
|
|---|
| 15 | Structural Refinement of Neutron and X-Ray Data by the Rietveld
|
|---|
| 16 | Method: Application to Al2 O3 and Bi V O4
|
|---|
| 17 | ;
|
|---|
| 18 | loop_
|
|---|
| 19 | _publ_author_name
|
|---|
| 20 | 'Cox D E'
|
|---|
| 21 | 'Moodenbaugh A R'
|
|---|
| 22 | 'Sleight A W'
|
|---|
| 23 | 'Chen H Y'
|
|---|
| 24 |
|
|---|
| 25 | _journal_name_full 'N.B.S.(U.S.),Spec.Publ.'
|
|---|
| 26 | _journal_volume 567
|
|---|
| 27 | _journal_year 1980
|
|---|
| 28 | _journal_page_first 189
|
|---|
| 29 | _journal_page_last 201
|
|---|
| 30 |
|
|---|
| 31 | _cell_length_a 4.766
|
|---|
| 32 | _cell_length_b 4.765
|
|---|
| 33 | _cell_length_c 12.95
|
|---|
| 34 | _cell_angle_alpha 90.
|
|---|
| 35 | _cell_angle_beta 90.
|
|---|
| 36 | _cell_angle_gamma 120.
|
|---|
| 37 | _symmetry_space_group_name_H-M 'R -3 c '
|
|---|
| 38 | _symmetry_Int_Tables_number '167'
|
|---|
| 39 |
|
|---|
| 40 | loop_
|
|---|
| 41 | _atom_site_label
|
|---|
| 42 | _atom_site_type_symbol
|
|---|
| 43 | _atom_site_symmetry_multiplicity
|
|---|
| 44 | _atom_site_Wyckoff_symbol
|
|---|
| 45 | _atom_site_fract_x
|
|---|
| 46 | _atom_site_fract_y
|
|---|
| 47 | _atom_site_fract_z
|
|---|
| 48 | _atom_site_B_iso_or_equiv
|
|---|
| 49 | _atom_site_occupancy
|
|---|
| 50 | Al1 Al 12 c 0.00000 0.00000 0.34 0.02500 1.00000
|
|---|
| 51 | O1 O 18 e 0.33 0.00000 0.25000 0.02500 1.00000
|
|---|
| 52 |
|
|---|
| 53 | _refine_ls_R_factor_all 0.05
|
|---|
Note: See
TracBrowser
for help on using the repository browser.
