#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000295.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_1000295 _chemical_name_systematic 'Disodium manganese chromium fluoride' _chemical_formula_structural 'Na2 Mn Cr F7' _chemical_formula_sum 'Cr F7 Mn Na2' _publ_section_title ; On trigonal weberites: structure refinement of Na~2~MnCrF~7~ and Na~2~MnGaF~7~ ; loop_ _publ_author_name 'Courbion, G' 'Ferey, G' 'Holler, H' 'Babel, D' _journal_name_full ; European Journal of Solid State Inorganic Chemistry ; _journal_coden_ASTM EJSCE5 _journal_volume 25 _journal_year 1988 _journal_page_first 435 _journal_page_last 447 _cell_length_a 7.421(3) _cell_length_b 7.421(3) _cell_length_c 18.166(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 866.4 _cell_formula_units_Z 6 _symmetry_space_group_name_H-M 'P 31 2 1' _symmetry_Int_Tables_number 152 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,1/3+z' 'y-x,-x,2/3+z' 'y,x,-z' '-x,y-x,1/3-z' 'x-y,-y,2/3-z' loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 Mn2+ 2.000 Cr3+ 3.000 F1- -1.000 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 Na1 Na1+ 6 c 0.5037(10) 0.8736(8) 0.6688(2) 1. 0 d Na2 Na1+ 3 a 0.8504(15) 0. 0.3333 1. 0 d Na3 Na1+ 3 b 0.8528(13) 0. 0.8333 1. 0 d Mn1 Mn2+ 6 c 0.4979(3) 0.8370(3) 0.1703(5) 1. 0 d Cr1 Cr3+ 3 a 0.3196(2) 0. 0.3333 1. 0 d Cr2 Cr3+ 3 b 0.3398(2) 0. 0.8333 1. 0 d F1 F1- 6 c 0.7629(7) 0.2027(11) 0.6037(2) 1. 0 d F2 F1- 6 c 0.7885(11) 0.9284(7) 0.9461(2) 1. 0 d F3 F1- 6 c 0.5619(11) 0.4242(7) 0.0539(2) 1. 0 d F4 F1- 6 c 0.8075(7) 0.4302(7) 0.1901(2) 1. 0 d F5 F1- 6 c 0.0715(6) 0.3774(7) 0.2695(2) 1. 0 d F6 F1- 6 c 0.1945(7) 0.2487(7) 0.1450(2) 1. 0 d F7 F1- 6 c 0.0478(6) 0.4268(6) 0.87739(2) 1. 0 d _refine_ls_R_factor_all 0.047 _cod_database_code 1000295