#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000040.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000040 loop_ _publ_author_name 'Colville, A A' 'Geller, S' _publ_section_title ; Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~ ; _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 3196 _journal_page_last 3200 _journal_volume 28 _journal_year 1972 _chemical_formula_structural 'Ca2 Fe1.40 Al0.60 O5' _chemical_formula_sum 'Al0.6 Ca2 Fe1.4 O5' _[local]_cod_chemical_formula_sum_orig 'Al.6 Ca2 Fe1.4 O5' _chemical_name_systematic 'Calcium aluminium iron oxide (2/0.6/1.4/5)' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 46 _symmetry_space_group_name_H-M 'I b m 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.588(5) _cell_length_b 14.61(2) _cell_length_c 5.380(5) _cell_volume 439.2 _refine_ls_R_factor_all 0.029 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z x,1/2-y,z -x,1/2+y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+x,-y,1/2+z 1/2-x,y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 8 c 0.0270(1) 0.1084(1) 0.4910(3) 1. 0 d Fe1 Fe3+ 4 a 0. 0. 0. 0.85 0 d Al1 Al3+ 4 a 0. 0. 0. 0.15 0 d Fe2 Fe3+ 4 b 0.9293(2) 0.25 0.9516(4) 0.55 0 d Al2 Al3+ 4 b 0.9293(2) 0.25 0.9516(4) 0.45 0 d O1 O2- 8 c 0.2533(8) 0.9856(2) 0.2520(8) 1. 0 d O2 O2- 8 c 0.0687(6) 0.1429(2) 0.0269(8) 1. 0 d O3 O2- 4 b 0.8668(8) 0.25 0.6147(9) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Fe3+ 3.000 Al3+ 3.000 O2- -2.000 _cod_database_code 1000040