#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008809.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_1008809 _chemical_name_systematic ; Cobalt magnesium germanium oxide (14.86/9.14/8/40) ; _chemical_formula_structural '(Co14.86 Mg9.14) Ge8 O40' _chemical_formula_sum 'Co14.86 Ge8 Mg9.14 O40' _publ_section_title ; A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni, Mg) ; loop_ _publ_author_name 'Levy, D' 'Barbier, J' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 130 _journal_year 1997 _journal_page_first 9 _journal_page_last 19 _cell_length_a 10.193(2) _cell_length_b 5.941(1) _cell_length_c 24.200(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1465.5 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ge4+ 4.000 Co2+ 2.000 Mg2+ 2.000 O2- -2.000 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 Ge1 Ge4+ 4 c 0.5809(1) 0.25 0.3257(1) 1. 0 d Ge2 Ge4+ 4 c 0.4130(1) 0.75 0.5236(1) 1. 0 d Ge3 Ge4+ 4 c 0.7598(1) 0.75 0.2886(1) 1. 0 d Ge4 Ge4+ 4 c 0.0831(1) 0.25 0.3982(1) 1. 0 d Co1 Co2+ 4 c 0.2557(1) 0.25 0.4977(1) 0.693 0 d Mg1 Mg2+ 4 c 0.2557(1) 0.25 0.4977(1) 0.307 0 d Co2 Co2+ 4 c 0.9066(1) 0.25 0.2940(1) 0.31 0 d Mg2 Mg2+ 4 c 0.9066(1) 0.25 0.2940(1) 0.69 0 d Co3 Co2+ 8 d 0.6669(1) 0.0055(1) 0.2018(1) 0.72 0 d Mg3 Mg2+ 8 d 0.6669(1) 0.0055(1) 0.2018(1) 0.28 0 d Co4 Co2+ 4 c 0.5622(1) 0.25 0.7030(1) 0.416 0 d Mg4 Mg2+ 4 c 0.5622(1) 0.25 0.7030(1) 0.584 0 d Co5 Co2+ 4 c 0.0840(1) 0.75 0.3982(1) 0.871 0 d Mg5 Mg2+ 4 c 0.0840(1) 0.75 0.3982(1) 0.129 0 d Co6 Co2+ 8 d 0.3381(1) 0.0036(1) 0.3998(1) 0.668 0 d Mg6 Mg2+ 8 d 0.3381(1) 0.0036(1) 0.3998(1) 0.332 0 d Co7 Co2+ 4 b 0. 0. 0.5 0.809 0 d Mg7 Mg2+ 4 b 0. 0. 0.5 0.191 0 d Co8 Co2+ 8 d 0.8306(1) 0.0111(1) 0.4013(1) 0.531 0 d Mg8 Mg2+ 8 d 0.8306(1) 0.0111(1) 0.4013(1) 0.469 0 d Co9 Co2+ 4 c 0.5813(1) 0.75 0.4039(1) 0.493 0 d Mg9 Mg2+ 4 c 0.5813(1) 0.75 0.4039(1) 0.507 0 d O1 O2- 4 c 0.5795(3) 0.25 0.2525(1) 1. 0 d O2 O2- 8 d 0.5038(2) 0.0015(3) 0.3499(1) 1. 0 d O3 O2- 4 c 0.4161(2) 0.75 0.4505(1) 1. 0 d O4 O2- 8 d 0.3329(2) 0.9947(3) 0.5476(1) 1. 0 d O5 O2- 8 d 0.8340(2) 0.9763(4) 0.2546(1) 1. 0 d O6 O2- 8 d 0.0061(2) 0.0277(3) 0.3534(1) 1. 0 d O7 O2- 4 c 0.7517(3) 0.75 0.3593(1) 1. 0 d O8 O2- 4 c 0.2353(3) 0.25 0.3531(1) 1. 0 d O9 O2- 4 c 0.2565(2) 0.75 0.3487(1) 1. 0 d O10 O2- 4 c 0.3933(2) 0.25 0.7452(1) 1. 0 d O11 O2- 4 c 0.0853(2) 0.25 0.5490(1) 1. 0 d O12 O2- 4 c -0.0669(2) 0.25 0.4446(1) 1. 0 d O13 O2- 4 c 0.7458(2) 0.25 0.3488(1) 1. 0 d O14 O2- 4 c 0.5759(2) 0.75 0.5498(1) 1. 0 d O15 O2- 8 d 0.1601(2) 0.0266(3) 0.4434(1) 1. 0 d _refine_ls_R_factor_all 0.045