#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1007024.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_1007024 _chemical_name_systematic 'Barium dihydrogenphosphate' _chemical_formula_structural 'BA (H2 P O4)2' _chemical_formula_sum 'H4 Ba O8 P2' _publ_section_title ; Structure de la forme triclinique du monophosphate acide de baryum ; loop_ _publ_author_name 'Durif, A' 'Guitel, J C' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 34 _journal_year 1978 _journal_page_first 1671 _journal_page_last 1672 _cell_length_a 8.032(5) _cell_length_b 7.013(5) _cell_length_c 7.202(5) _cell_angle_alpha 109.36(8) _cell_angle_beta 104.46(8) _cell_angle_gamma 96.00(8) _cell_volume 362.7 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 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 Ba1 Ba2+ 2 i 0.09233(4) 0.26660(4) 0.29441(4) 1. 0 d P1 P5+ 2 i 0.4230(2) 0.7101(2) 0.8014(2) 1. 0 d P2 P5+ 2 i 0.0966(2) 0.7601(2) 0.2755(2) 1. 0 d O1 O2- 2 i 0.2207(6) 0.6134(7) 0.2002(7) 1. 1 d O2 O2- 2 i -0.0160(6) 0.1558(6) 0.8835(6) 1. 0 d O3 O2- 2 i 0.0162(5) 0.3609(6) 0.6498(6) 1. 0 d O4 O2- 2 i 0.3846(5) 0.1679(6) 0.1513(6) 1. 1 d O5 O2- 2 i 0.2154(6) 0.9600(6) 0.4632(6) 1. 1 d O6 O2- 2 i 0.2919(5) 0.8498(6) 0.7927(6) 1. 0 d O7 O2- 2 i 0.4230(6) 0.6361(7) -0.0224(7) 1. 1 d O8 O2- 2 i 0.3904(6) 0.5305(6) 0.5953(6) 1. 0 d H1 H1+ 2 i -1. -1. -1. 4. 0 dum _refine_ls_R_factor_all 0.033