#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000101.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_1000101 loop_ _publ_author_name 'Pizarro, J L' 'Villeneuve, G' 'Hagenmuller, P' 'Le Bail, A' _publ_section_title ; Synthesis, crystal structure, and magnetic properties of Co~3~(HPO~4~)~2~(OH)~2~ related to the mineral lazulite ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 273 _journal_page_last 285 _journal_paper_doi 10.1016/0022-4596(91)90335-F _journal_volume 92 _journal_year 1991 _chemical_formula_structural 'Co3 (H P O4)2 (O H)2' _chemical_formula_sum 'Co3 H4 O10 P2' _chemical_name_systematic 'Cobalt bis(hydrogenphosphate) dihydroxide' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 121.91(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.531(1) _cell_length_b 7.516(1) _cell_length_c 7.700(2) _cell_volume 370.0 _refine_ls_R_factor_all 0.025 _[local]_cod_chemical_formula_sum_orig 'H4 Co3 O10 P2' _cod_database_code 1000101 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_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 0.2244(2) 0.2734(2) 0.9806(2) 1. 0 d Co2 Co2+ 2 d 0.5 0. 0. 1. 0 d P1 P5+ 4 e 0.9973(4) 0.1170(3) 0.2635(4) 1. 0 d O1 O2- 4 e 0.2177(7) 0.0293(7) 0.3896(7) 1. 0 d O2 O2- 4 e 0.6728(8) 0.4862(7) 0.3538(8) 1. 0 d O3 O2- 4 e 0.0153(7) 0.2486(8) 0.1063(7) 1. 0 d O4 O2- 4 e 0.5432(7) 0.7317(8) 0.0997(7) 1. 0 d O5 O2- 4 e 0.0260(7) 0.6281(6) 0.2745(7) 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Co2+ 2.000 P5+ 5.000 O2- -2.000 H1+ 1.000