#------------------------------------------------------------------------------ #$Date: 2016-03-25 15:54:39 +0200 (Fri, 25 Mar 2016) $ #$Revision: 179942 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/02/37/7023718.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_7023718 loop_ _publ_author_name 'Achary, S. N.' 'Errandonea, D.' 'Mu\~noz, A' 'Rodr\'iguez-Hern\'andez, P' 'Manj\'on, F J' 'Krishna, P. S. R.' 'Patwe, S. J.' 'Grover, V.' 'Tyagi, A. K.' _publ_section_title ; Experimental and theoretical investigations on the polymorphism and metastability of BiPO4. ; _journal_issue 42 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 14999 _journal_page_last 15015 _journal_paper_doi 10.1039/c3dt51823j _journal_volume 42 _journal_year 2013 _chemical_formula_sum 'Bi H1.34 O4.67 P' _chemical_formula_weight 316.02 _space_group_IT_number 152 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _audit_creation_date 2012-07-26T08:58 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2012-07-26T08:58 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 3 _cell_length_a 6.9793(5) _cell_length_b 6.9793 _cell_length_c 6.4743(7) _cell_volume 273.12(4) _pd_block_id BIPO4_300K-TRI|SNA|Dhruva _pd_phase_name 'from F:/BiPO4/BiPO4-RT/ND/Trigonal/BiPO4-Trigonal-67986-ICSD.cel' _cod_data_source_file c3dt51823j.cif _cod_data_source_block BIPO4_300K_Trigonal_type _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (48 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (95 times). Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_original_cell_volume 273.114(26) _cod_database_code 7023718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z+1/3 3 y-x,-x,+z+2/3 4 +y,+x,-z 5 -x,y-x,-z+1/3 6 x-y,-y,-z+2/3 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Bi Bi1 0.4703(9) 0.0 0.8333 1.0 Uiso 0.0077(13) 3 P P1 0.4401(15) 0.0 0.3333 1.0 Uiso 0.0093(17) 3 O O1 0.3939(12) 0.1569(15) 0.4592(10) 1.0 Uiso 0.0231(18) 6 O O2 0.6270(12) 0.1324(12) 0.1652(11) 1.0 Uiso 0.0152(17) 6 O O3 0.064(9) 0.090(10) 0.392(8) 0.335 Uiso 0.011 6 H H 0.064(9) 0.090(10) 0.392(8) 0.335 Uiso 0.011 6 H H 0.064(9) 0.090(10) 0.392(8) 0.335 Uiso 0.011 6 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Bi1 O1 78.7(4) 2_655 5_656 n O1 Bi1 O2 71.86(22) 2_655 1_556 n O1 Bi1 O2 76.28(24) 2_655 3_665 n O1 Bi1 O2 153.29(34) 2_655 4_546 n O1 Bi1 O2 84.29(28) 2_655 6_555 n O1 Bi1 O2 84.28(28) 5_656 1_556 n O1 Bi1 O2 153.29(34) 5_656 3_665 n O1 Bi1 O2 76.28(24) 5_656 4_546 n O1 Bi1 O2 71.87(22) 5_656 6_555 n O2 Bi1 O2 79.13(28) 1_556 3_665 n O2 Bi1 O2 114.45(17) 1_556 4_546 n O2 Bi1 O2 149.2(5) 1_556 6_555 n O2 Bi1 O2 129.8(4) 3_665 4_546 n O2 Bi1 O2 114.47(17) 3_665 6_555 n O2 Bi1 O2 79.14(28) 4_546 6_555 n O1 P1 O1 110.3(9) 1_555 6_555 n O1 P1 O2 110.79(32) 1_555 1_555 n O1 P1 O2 104.45(34) 1_555 6_555 n O1 P1 O2 104.48(34) 6_555 1_555 n O1 P1 O2 110.79(32) 6_555 6_555 n O2 P1 O2 116.1(8) 1_555 6_555 n Bi1 O1 P1 139.5(4) 3_664 1_555 n Bi1 O2 Bi1 115.55(30) 1_554 2_654 n Bi1 O2 P1 107.92(35) 1_554 1_555 n Bi1 O2 P1 135.4(4) 2_654 1_555 n O3 O3 O3 118(6) 4_556 6_555 n O3 O3 H 101(4) 4_556 1_555 n O3 O3 H 0.028 4_556 4_556 n O3 O3 H 118(6) 4_556 6_555 n O3 O3 H 101(4) 4_556 1_555 n O3 O3 H 0.028 4_556 4_556 n O3 O3 H 118(6) 4_556 6_555 n O3 O3 H 135.2(28) 6_555 1_555 n O3 O3 H 118(6) 6_555 4_556 n O3 O3 H 0.0198 6_555 6_555 n O3 O3 H 135.2(28) 6_555 1_555 n O3 O3 H 118(6) 6_555 4_556 n O3 O3 H 0.0198 6_555 6_555 n H O3 H 101(4) 1_555 4_556 n H O3 H 135(4) 1_555 6_555 n H O3 H 0.0 1_555 1_555 n H O3 H 101(4) 1_555 4_556 n H O3 H 135(4) 1_555 6_555 n H O3 H 118(6) 4_556 6_555 n H O3 H 101(4) 4_556 1_555 n H O3 H 0.0 4_556 4_556 n H O3 H 118(6) 4_556 6_555 n H O3 H 135.2(34) 6_555 1_555 n H O3 H 118(6) 6_555 4_556 n H O3 H 0.0 6_555 6_555 n H O3 H 101(4) 1_555 4_556 n H O3 H 135(4) 1_555 6_555 n H O3 H 118(6) 4_556 6_555 n O3 H O3 79(4) 1_555 4_556 n O3 H O3 44.8(33) 1_555 6_555 n O3 H H 79(4) 1_555 4_556 n O3 H H 44.8(33) 1_555 6_555 n O3 H H 79(4) 1_555 4_556 n O3 H H 44.8(33) 1_555 6_555 n O3 H O3 118(6) 4_556 6_555 n O3 H H 0.028 4_556 4_556 n O3 H H 118(6) 4_556 6_555 n O3 H H 0.028 4_556 4_556 n O3 H H 118(6) 4_556 6_555 n O3 H H 118(6) 6_555 4_556 n O3 H H 0.0198 6_555 6_555 n O3 H H 118(6) 6_555 4_556 n O3 H H 0.0198 6_555 6_555 n H H H 118(6) 4_556 6_555 n H H H 0.0 4_556 4_556 n H H H 118(6) 4_556 6_555 n H H H 118(6) 6_555 4_556 n H H H 0.0 6_555 6_555 n H H H 118(6) 4_556 6_555 n O3 H O3 79(4) 1_555 4_556 n O3 H O3 44.8(33) 1_555 6_555 n O3 H H 79(4) 1_555 4_556 n O3 H H 44.8(33) 1_555 6_555 n O3 H H 79(4) 1_555 4_556 n O3 H H 44.8(33) 1_555 6_555 n O3 H O3 118(6) 4_556 6_555 n O3 H H 0.028 4_556 4_556 n O3 H H 118(6) 4_556 6_555 n O3 H H 0.028 4_556 4_556 n O3 H H 118(6) 4_556 6_555 n O3 H H 118(6) 6_555 4_556 n O3 H H 0.0198 6_555 6_555 n O3 H H 118(6) 6_555 4_556 n O3 H H 0.0198 6_555 6_555 n H H H 118(6) 4_556 6_555 n H H H 0.0 4_556 4_556 n H H H 118(6) 4_556 6_555 n H H H 118(6) 6_555 4_556 n H H H 0.0 6_555 6_555 n H H H 118(6) 4_556 6_555 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi1 P1 3.2440(8) 1_555 n Bi1 P1 3.2440(8) 1_556 n Bi1 O1 2.817(6) 1_555 n Bi1 O1 2.296(10) 2_655 n Bi1 O1 2.296(10) 5_656 n Bi1 O1 2.817(6) 6_556 n Bi1 O2 2.379(7) 1_556 n Bi1 O2 2.490(7) 3_665 n Bi1 O2 2.490(7) 4_546 n Bi1 O2 2.378(7) 6_555 n P1 Bi1 3.2440(8) 1_554 n P1 Bi1 3.2440(8) 1_555 n P1 O1 1.523(10) 1_555 n P1 O1 1.523(10) 6_555 n P1 O2 1.592(9) 1_555 n P1 O2 1.592(9) 6_555 n O1 Bi1 2.817(6) 1_555 n O1 Bi1 2.296(10) 3_664 n O1 P1 1.523(10) 1_555 n O1 O3 2.15(6) 1_555 n O1 O3 2.11(6) 4_556 n O2 Bi1 2.379(7) 1_554 n O2 Bi1 2.490(7) 2_654 n O2 P1 1.592(9) 1_555 n O3 O1 2.15(6) 1_555 n O3 O1 2.11(6) 4_556 n O3 O3 1.43(11) 4_556 n O3 O3 1.33(12) 6_555 n O3 H 0.000630(20) 1_555 n O3 H 1.43(11) 4_556 n O3 H 1.33(12) 6_555 n O3 H 0.000630(20) 1_555 n O3 H 1.43(11) 4_556 n O3 H 1.33(12) 6_555 n H O3 0.000630(20) 1_555 n H O3 1.43(11) 4_556 n H O3 1.33(12) 6_555 n H H 1.43(11) 4_556 n H H 1.33(12) 6_555 n H H 1.43(11) 4_556 n H H 1.33(12) 6_555 n H O3 0.000630(20) 1_555 n H O3 1.43(11) 4_556 n H O3 1.33(12) 6_555 n H H 1.43(11) 4_556 n H H 1.33(12) 6_555 n H H 1.43(11) 4_556 n H H 1.33(12) 6_555 n