#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000227.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_1000227 _chemical_name_systematic 'Manganese iron pentafluoride bis(hydrate)' _chemical_formula_structural 'Mn Fe F5 (H2 O)2' _chemical_formula_sum 'F5 Fe H4 Mn O2' _[local]_cod_chemical_formula_sum_orig 'H4 F5 Fe Mn O2' _publ_section_title ; Crystal structure refinement of the inverse weberite Mn Fe F~5~ (H~2~ O)~2~ ; loop_ _publ_author_name 'Laligant, Y' 'Pannetier, J' 'Leblanc, M' 'Labbe, P' 'Heger, G' 'Ferey, G' _journal_name_full ; Zeitschrift fuer Kristallographie (149,1979-) ; _journal_coden_ASTM ZEKRDZ _journal_volume 181 _journal_year 1987 _journal_page_first 1 _journal_page_last 10 _cell_length_a 7.5635(2) _cell_length_b 10.901(1) _cell_length_c 6.7319(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 555.0 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I m m a' _symmetry_Int_Tables_number 74 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,-z' 'x,1/2+y,-z' 'x,1/2-y,z' '-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' '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_type_symbol _atom_type_oxidation_number Mn2+ 2.000 Fe3+ 3.000 F1- -1.000 O2- -2.000 H1+ 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 Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d Fe1 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d F1 F1- 16 j 0.2924(1) 0.1252(1) 0.4444(1) 1. 0 d F2 F1- 4 e 0. 0.25 0.3237(2) 1. 0 d O1 O2- 8 h 0.5 0.5711(1) 0.2000(2) 1. 0 d H1 H1+ 16 j 0.080(2) 0.096(1) 0.650(3) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Mn1 0.0105(1) 0. 0. 0.0115(1) -0.0033(1) 0.0152(1) Fe1 0.0073(2) 0. -0.0008(1) 0.0075(1) 0. 0.0113(1) F1 0.0167(2) 0.0043(2) 0.0021(2) 0.0175(2) 0.0088(2) 0.0229(3) F2 0.0076(4) 0. 0. 0.0210(5) 0. 0.0215(5) O1 0.0220(5) 0. 0. 0.0443(8) 0.0075(5) 0.0177(5) _refine_ls_R_factor_all 0.018 _cod_database_code 1000227