#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000102.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_1000102 _chemical_name_systematic 'Cobalt bis(hydrogenphosphate) dihydroxide' _chemical_formula_structural 'Co3 (H P O4)2 (O H)2' _chemical_formula_sum 'Co3 H4 O10 P2' _[local]_cod_chemical_formula_sum_orig 'H4 Co3 O10 P2' _publ_section_title ; Synthesis, crystal structure, and magnetic properties of Co~3~(HPO~4~)~2~(OH)~2~ related to the mineral lazulite ; loop_ _publ_author_name 'Pizarro, J L' 'Villeneuve, G' 'Hagenmuller, P' 'Le Bail, A' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 92 _journal_year 1991 _journal_page_first 273 _journal_page_last 285 _cell_length_a 7.5024(2) _cell_length_b 7.4896(2) _cell_length_c 7.6716(2) _cell_angle_alpha 90 _cell_angle_beta 121.864(1) _cell_angle_gamma 90 _cell_volume 366.1 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Co2+ 2.000 P5+ 5.000 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 Co1 Co2+ 4 e 0.223(1) 0.273(1) 0.979(1) 1. 0 d Co2 Co2+ 2 d 0.5 0. 0. 1. 0 d P1 P5+ 4 e 0.9978(9) 0.1172(5) 0.2642(9) 1. 0 d O1 O2- 4 e 0.2132(6) 0.0282(5) 0.3867(7) 1. 0 d O2 O2- 4 e 0.6758(5) 0.4856(5) 0.3591(6) 1. 0 d O3 O2- 4 e 0.0181(6) 0.2480(6) 0.1079(6) 1. 0 d O4 O2- 4 e 0.5497(5) 0.7351(6) 0.1049(7) 1. 0 d O5 O2- 4 e 0.0312(6) 0.6304(5) 0.2738(7) 1. 2 d H1 H1+ 4 e -0.108(1) 0.3273(8) 0.027(1) 1. 0 d H2 H1+ 4 e 0.105(1) 0.5558(9) 0.234(1) 1. 0 d _refine_ls_R_factor_all 0.022 _cod_database_code 1000102 _journal_paper_doi 10.1016/0022-4596(91)90335-F