#------------------------------------------------------------------------------ #$Date: 2019-10-01 13:42:54 +0100 (Tue, 01 Oct 2019) $ #$Revision: 218974 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000192.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_4000192 loop_ _publ_author_name 'Radosavljevic Evans, Ivana' 'Tao, Shanwen' 'Irvine, John T. S.' 'Howard, Judith A. K.' _publ_section_title ; Synthesis, Crystal Structure, and Oxide Ion Conductivity in Bi~4.6~Ca~1.1~VO~10.5~ ; _journal_coden_ASTM CMATEX _journal_issue 9 _journal_name_full 'Chemistry of Materials' _journal_page_first 3700 _journal_page_last 3704 _journal_paper_doi 10.1021/cm021158g _journal_volume 14 _journal_year 2002 _chemical_formula_moiety ' Bi4.6 Ca1.1 O10.50 V1 ' _chemical_formula_sum 'Bi4.6 Ca1.1 O10.5 V' _chemical_formula_weight 1237.92 _space_group_IT_number 58 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2 2n' _symmetry_space_group_name_H-M 'P n n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.930(2) _cell_length_b 16.030(3) _cell_length_c 11.500(2) _cell_measurement_temperature 100(1) _cell_volume 2199.2(3) _diffrn_ambient_temperature 100(1) _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_av_R_equivalents 2.14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7156 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.46 _exptl_absorpt_coefficient_mu 22.12 _exptl_crystal_colour ' yellow ' _exptl_crystal_density_diffrn 7.477 _exptl_crystal_description ' prism ' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 5.49 _refine_diff_density_min -8.45 _refine_ls_goodness_of_fit_ref 1.0236 _refine_ls_number_parameters 186 _refine_ls_number_reflns 2198 _refine_ls_R_factor_gt 0.0767 _refine_ls_shift/su_max 0.183492 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 0.312 0.242 0.332E-01 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0911 _reflns_limit_h_max 15 _reflns_limit_h_min 0 _reflns_limit_k_max 20 _reflns_limit_k_min 0 _reflns_limit_l_max 14 _reflns_limit_l_min 0 _reflns_number_gt 2198 _reflns_number_total 2268 _reflns_threshold_expression >3.00\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius Updated bibliographic information. Antanas Vaitkus, 2019-10-01 ; _cod_original_sg_symbol_H-M 'P n n m ' _cod_original_formula_sum ' Bi4.6 Ca1.1 O10.50 V1 ' _cod_database_code 4000192 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,z+1/2 x+1/2,-y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2 -x,-y,z x,y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type BI1 BI 0.81916(8) 0.49828(5) 0.33610(6) 0.0202 1.000(6) Uani CA1 CA 0.81916(8) 0.49828(5) 0.33610(6) 0.0202 -0.000(6) Uani BI2 BI 0.65582(7) 0.67179(5) 0.16368(6) 0.0169 0.958(5) Uani CA2 CA 0.65582(7) 0.67179(5) 0.16368(6) 0.0169 0.042(5) Uani BI3 BI 0.49500(5) 0.83689(4) 0.33962(6) 0.0107 1.000(5) Uani CA3 CA 0.49500(5) 0.83689(4) 0.33962(6) 0.0107 -0.000(5) Uani BI4 BI 0.34171(6) 0.66694(4) -0.17865(7) 0.0164 0.981(5) Uani CA4 CA 0.34171(6) 0.66694(4) -0.17865(7) 0.0164 0.019(5) Uani BI5 BI 0.500000 0.500000 0.000000 0.0310 0.449(12) Uani CA5 CA 0.500000 0.500000 0.000000 0.0310 0.551(12) Uani BI6 BI 0.6653(1) 0.65695(9) 0.500000 0.0337 0.832(7) Uani CA6 CA 0.6653(1) 0.65695(9) 0.500000 0.0337 0.168(7) Uani BI7 BI 0.6492(3) 0.33617(18) 0.500000 0.0325 0.291(9) Uani CA7 CA 0.6492(3) 0.33617(18) 0.500000 0.0325 0.709(9) Uani BI8 BI -0.000000 0.000000 0.1683(3) 0.0252 0.102(9) Uani CA8 CA -0.000000 0.000000 0.1683(3) 0.0252 0.898(9) Uani V9 V 0.8112(5) 0.4991(3) 0.0000 0.0199 1.0000 Uani V10 V 0.5118(4) 0.8398(3) 0.0000 0.0193 1.0000 Uani O1 O 0.1813(12) 0.0845(9) 0.1787(11) 0.0299 1.0000 Uani O2 O 0.7459(14) 0.0218(14) 0.0000 0.0288 1.0000 Uani O3 O 0.982(2) 0.2742(12) 0.0000 0.0349 1.0000 Uani O4 O 0.9788(17) 0.0923(13) 0.0000 0.0323 1.0000 Uani O5 O 0.1381(17) 0.2511(13) 0.1799(13) 0.0543 1.0000 Uani O6 O 0.7982(19) 0.095(1) 0.1939(12) 0.0493 1.0000 Uani O7 O 0.8752(18) 0.2513(17) 0.2043(17) 0.0759 1.0000 Uani O8 O 0.4992(13) 0.4022(17) 0.163(2) 0.0665 1.0000 Uani O910 O 0.149(5) 0.3978(11) 0.0000 0.112(8) 0.5000 Uiso O911 O 0.082(4) 0.428(3) 0.0000 0.112(8) 0.5000 Uiso O920 O 0.3327(6) 0.507(4) 0.0000 0.112(8) 0.5000 Uiso O921 O 0.316(3) 0.450(4) 0.0000 0.112(8) 0.5000 Uiso O930 O 0.863(3) 0.4506(16) 0.1222(7) 0.112(8) 0.5000 Uiso O931 O 0.821(3) 0.4376(8) 0.1221(7) 0.112(8) 0.5000 Uiso O1010 O 0.493(5) 0.2674(3) 0.0000 0.112(8) 0.5000 Uiso O1011 O 0.359(2) 0.208(3) 0.0000 0.112(8) 0.5000 Uiso O1020 O 0.3507(16) 0.128(4) 0.0000 0.112(8) 0.5000 Uiso O1021 O 0.470(5) 0.0537(6) 0.0000 0.112(8) 0.5000 Uiso O1030 O 0.554(2) 0.1227(19) 0.1221(7) 0.112(8) 0.5000 Uiso O1031 O 0.5617(17) 0.189(2) 0.1222(7) 0.112(8) 0.5000 Uiso