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data_1000017 |
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loop_ |
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_publ_author_name |
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'Tsirelson, V G' |
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'Antipin, M Y' |
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'Gerr, R G' |
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'Ozerov, R P' |
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'Struchkov, Y T' |
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_publ_section_title |
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; |
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Ruby structure peculiarities derived from X-ray data. Localization of |
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chromium atoms and electron deformation density |
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; |
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_journal_coden_ASTM PSSABA |
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_journal_name_full |
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; |
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Physica Status Solidi, Sectio A: Applied Research |
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; |
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_journal_page_first 425 |
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_journal_page_last 433 |
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_journal_paper_doi 10.1002/pssa.2210870204 |
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_journal_volume 87 |
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_journal_year 1985 |
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_chemical_formula_structural 'Al2 O3' |
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_chemical_formula_sum 'Al2 O3' |
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_chemical_name_mineral Corundum |
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_chemical_name_systematic 'Aluminium oxide' |
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_space_group_IT_number 167 |
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_symmetry_cell_setting trigonal |
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_symmetry_space_group_name_Hall '-R 3 2"c' |
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_symmetry_space_group_name_H-M 'R -3 c :H' |
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_audit_creation_date 102-05-16 |
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_cell_angle_alpha 90 |
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_cell_angle_beta 90 |
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_cell_angle_gamma 120 |
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_cell_formula_units_Z 6 |
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_cell_length_a 4.7606(5) |
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_cell_length_b 4.7606(5) |
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_cell_length_c 12.994(1) |
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_cell_volume 255.0 |
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_refine_ls_R_factor_all 0.063 |
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_cod_original_sg_symbol_H-M 'R -3 c' |
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_cod_database_code 1000017 |
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loop_ |
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_symmetry_equiv_pos_as_xyz |
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x,y,z |
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-y,x-y,z |
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y-x,-x,z |
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-y,-x,1/2+z |
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x,x-y,1/2+z |
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y-x,y,1/2+z |
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-x,-y,-z |
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y,y-x,-z |
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x-y,x,-z |
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y,x,1/2-z |
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-x,y-x,1/2-z |
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x-y,-y,1/2-z |
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1/3+x,2/3+y,2/3+z |
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2/3+x,1/3+y,1/3+z |
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1/3-y,2/3+x-y,2/3+z |
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2/3-y,1/3+x-y,1/3+z |
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1/3-x+y,2/3-x,2/3+z |
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2/3-x+y,1/3-x,1/3+z |
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1/3-y,2/3-x,1/6+z |
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2/3-y,1/3-x,5/6+z |
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1/3+x,2/3+x-y,1/6+z |
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2/3+x,1/3+x-y,5/6+z |
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1/3-x+y,2/3+y,1/6+z |
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2/3-x+y,1/3+y,5/6+z |
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1/3-x,2/3-y,2/3-z |
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2/3-x,1/3-y,1/3-z |
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1/3+y,2/3-x+y,2/3-z |
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2/3+y,1/3-x+y,1/3-z |
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1/3+x-y,2/3+x,2/3-z |
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2/3+x-y,1/3+x,1/3-z |
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1/3+y,2/3+x,1/6-z |
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2/3+y,1/3+x,5/6-z |
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1/3-x,2/3-x+y,1/6-z |
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2/3-x,1/3-x+y,5/6-z |
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1/3+x-y,2/3-y,1/6-z |
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2/3+x-y,1/3-y,5/6-z |
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loop_ |
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_atom_site_label |
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_atom_site_type_symbol |
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_atom_site_symmetry_multiplicity |
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_atom_site_Wyckoff_symbol |
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_atom_site_fract_x |
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_atom_site_fract_y |
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_atom_site_fract_z |
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_atom_site_occupancy |
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_atom_site_attached_hydrogens |
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_atom_site_calc_flag |
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O1 O2- 18 e 0.69365(3) 0. 0.25 1. 0 d |
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Al1 Al3+ 12 c 0. 0. 0.35217(1) 1. 0 d |
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loop_ |
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_atom_type_symbol |
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_atom_type_oxidation_number |
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O2- -2.000 |
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Al3+ 3.000 |
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loop_ |
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_cod_related_entry_id |
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_cod_related_entry_database |
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_cod_related_entry_code |
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1 ChemSpider 8164808 |
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