#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000257.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_1000257 _chemical_name_systematic 'Disodium nickel iron(III) fluoride' _chemical_formula_structural 'Na2 Ni Fe F7' _chemical_formula_sum 'F7 Fe Na2 Ni' _publ_section_title ; Ordered Magnetic Frustration VII. Na~2~ Ni Fe F~7~: Reexamination of Its Crystal Structure in the True Space Group after Corrections from Renninger Effect and Refinement of Its Frustrated Magnetic Structure at 4.2 and 55 K ; loop_ _publ_author_name 'Laligant, Y' 'Calage, Y' 'Heger, G' 'Pannetier, J' 'Ferey, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 78 _journal_year 1989 _journal_page_first 66 _journal_page_last 77 _cell_length_a 7.2338(3) _cell_length_b 10.3050(3) _cell_length_c 7.4529(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 555.6 _cell_formula_units_Z 4 _exptl_crystal_density_meas 3.5 _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 Na1+ 1.000 Ni2+ 2.000 Fe3+ 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+ 4 a 0. 0. 0. 1. 0 d Na2 Na1+ 4 d 0.25 0.25 0.75 1. 0 d Ni1 Ni2+ 4 c 0.25 0.25 0.25 1. 0 d Fe1 Fe3+ 4 b 0. 0. 0.5 1. 0 d F1 F1- 4 e 0. 0.25 0.1473(2) 1. 0 d F2 F1- 8 h 0. 0.4109(1) 0.7299(1) 1. 0 d F3 F1- 16 j 0.1960(1) 0.3840(1) 0.4348(1) 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 Na1 0.0236(6) 0. 0. 0.0568(11) 0.0189(5) 0.0190(5) Na2 0.0223(7) 0. -0.0036(5) 0.0230(7) 0. 0.0667(14) Ni1 0.0068(1) 0. 0.0011(1) 0.0066(1) 0. 0.0082(1) Fe1 0.0090(1) 0. 0. 0.0084(1) 0.0025(1) 0.0083(1) F1 0.0074(3) 0. 0. 0.0286(6) 0. 0.0177(4) F2 0.0229(4) 0. 0. 0.0207(4) 0.0016(1) 0.0109(2) F3 0.0162(2) 0.0051(1) 0.0011(1) 0.0188(2) -0.0108(2) 0.0290(2) _refine_ls_R_factor_all 0.025 _cod_database_code 1000257 _journal_paper_doi 10.1016/0022-4596(89)90128-X