#------------------------------------------------------------------------------ #$Date: 2012-03-26 00:41:57 +0200 (Mon, 26 Mar 2012) $ #$Revision: 47582 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001508.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_4001508 loop_ _publ_author_name 'Muktha, B.' 'Simon, A.' 'Darriet, J.' 'Guru Row, T. N.' _publ_section_title ; Crystal Chemistry of a New Solid Solution in the BaO−Bi2O3−Nb2O5System:  Ba5x/2Bi(1-x)5/3Nb5O15 ; _journal_issue 5 _journal_name_full 'Chemistry of Materials' _journal_page_first 1240 _journal_volume 18 _journal_year 2006 _chemical_formula_sum 'Ba1.938 Bi0.375 Nb5 O15' _chemical_formula_weight 1049 _chemical_name_systematic ' ?' _space_group_IT_number 100 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4 -2ab' _symmetry_space_group_name_H-M 'P 4 b m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.4938(14) _cell_length_b 12.4938(14) _cell_length_c 3.9519(2) _cell_volume 616.87(10) _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _diffrn_measured_fraction_theta_full 0.99 _diffrn_measurement_device_type 'Nonius CCD' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_sigmaI/netI 0.0221 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 35410 _diffrn_reflns_theta_full 39.96 _diffrn_reflns_theta_max 39.96 _diffrn_reflns_theta_min 2.31 _exptl_absorpt_coefficient_mu 15.972 _exptl_absorpt_correction_T_max 0.545 _exptl_absorpt_correction_T_min 0.305 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 5.6460(9) _exptl_crystal_description cylindrical _exptl_crystal_F_000 929 _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.008 _refine_diff_density_max 2.00 _refine_diff_density_min -2.83 _refine_ls_extinction_coef 0.386879 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.93 _refine_ls_goodness_of_fit_ref 1.93 _refine_ls_number_parameters 68 _refine_ls_number_reflns 1552 _refine_ls_R_factor_all 0.0341 _refine_ls_R_factor_gt 0.0341 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0009I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0840 _refine_ls_wR_factor_ref 0.0840 _reflns_number_gt 1552 _reflns_number_total 1874 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file cm052422jsi20051103_100230.cif _[local]_cod_data_source_block (I) _[local]_cod_cif_authors_sg_Hall 'P 4;-2ab' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 4001508 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 1/2-x,1/2+y,z 4 -x,-y,z 5 1/2-y,1/2-x,z 6 y,-x,z 7 1/2+x,1/2-y,z 8 1/2+y,1/2+x,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Nb1 Nb 0 0.5 0.0304(8) Uani 0.01861(14) 2 1 d Nb2 Nb 0.07275(2) 0.21109(3) 0.0281(6) Uani 0.01730(9) 8 1 d Bi1 Bi 0.03091(14) 0.0011(15) 0.5111 Uani 0.0266(5) 8 0.0938 d Ba1 Ba 0 0 0.6396(16) Uani 0.0266(5) 2 0.1324 d Ba Ba 0.172701(18) 0.672701(18) 0.5272(7) Uani 0.02197(8) 4 0.9025 d O3 O 0 0.5 0.519(3) Uani 0.0410(16) 2 1 d O5 O 0.0763(4) 0.2054(3) 0.519(2) Uani 0.0469(15) 8 1 d O1 O 0.2157(2) 0.2843(2) 0.048(3) Uani 0.0148(9) 4 1 d O2 O -0.15616(19) 0.4937(2) 0.021(2) Uani 0.0266(9) 8 1 d O4 O 0.1412(3) 0.0709(3) 0.0679(19) Uani 0.0282(12) 8 1 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nb1 Nb 0.00836(15) 0.00836(15) 0.0391(4) -0.00054(16) 0 0 Nb2 Nb 0.01097(13) 0.01343(14) 0.02751(17) 0.00481(9) -0.0002(5) 0.0056(4) Bi1 Bi 0.0133(6) 0.0447(10) 0.0218(8) -0.0015(17) 0.0160(9) -0.0002(15) Ba1 Ba 0.0133(6) 0.0447(10) 0.0218(8) -0.0015(17) 0.0160(9) -0.0002(15) Ba Ba 0.02546(13) 0.02546(13) 0.01498(15) -0.01521(13) -0.0007(3) -0.0007(3) O3 O 0.060(3) 0.060(3) 0.003(2) -0.021(4) 0 0 O5 O 0.093(4) 0.041(2) 0.0064(12) -0.031(2) -0.014(4) 0.004(3) O1 O 0.0111(8) 0.0111(8) 0.022(3) -0.0034(10) -0.006(2) 0.006(2) O2 O 0.0066(10) 0.0143(11) 0.059(2) 0.0033(8) -0.016(3) -0.007(4) O4 O 0.0221(14) 0.0083(11) 0.054(3) 0.0072(9) 0.000(2) -0.0017(19) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 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 O4 Bi1 O5 61.84 . 1_556 yes Bi1 Bi1 O4 99.95 2_555 . yes Bi1 Bi1 O4 126.03 3_555 . yes Bi1 Bi1 O4 131.23 4_555 . yes O4 Bi1 O4 68.77 . 4_555 yes O4 Bi1 O5 68.31 . 4_556 yes Bi1 Bi1 O5 59.52 2_555 1_556 yes Bi1 Bi1 O5 104.52 3_555 1_556 yes Bi1 Bi1 O5 149.51 4_555 1_556 yes O4 Bi1 O5 130.34 4_555 1_556 yes O5 Bi1 O5 101.38 1_556 4_556 yes Bi1 Bi1 Bi1 45.00 2_555 3_555 yes Bi1 Bi1 Bi1 90.00 2_555 4_555 yes Bi1 Bi1 O4 128.30 2_555 4_555 yes Bi1 Bi1 O5 160.89 2_555 4_556 yes Bi1 Bi1 Bi1 45.00 3_555 4_555 yes Bi1 Bi1 O4 99.88 3_555 4_555 yes Bi1 Bi1 O5 154.08 3_555 4_556 yes Bi1 Bi1 O4 67.84 4_555 4_555 yes Bi1 Bi1 O5 109.09 4_555 4_556 yes O4 Bi1 O5 63.03 4_555 4_556 yes O2 Nb1 O3 88.93 . . yes O2 Nb1 O3 91.07 . 1_556 yes O2 Nb1 O2 177.87 . 3_565 yes O2 Nb1 O2 94.57 . 6_555 yes O2 Nb1 O2 85.39 . 8_455 yes O3 Nb1 O3 180.00 . 1_556 yes O2 Nb1 O3 88.93 3_565 . yes O2 Nb1 O3 88.93 6_555 . yes O2 Nb1 O3 88.93 8_455 . yes O2 Nb1 O3 91.07 3_565 1_556 yes O2 Nb1 O3 91.07 6_555 1_556 yes O2 Nb1 O3 91.07 8_455 1_556 yes O2 Nb1 O2 85.39 3_565 6_555 yes O2 Nb1 O2 94.57 3_565 8_455 yes O2 Nb1 O2 177.87 6_555 8_455 yes O1 Nb2 O2 93.66 . . yes O1 Nb2 O4 90.93 . . yes O1 Nb2 O5 92.03 . . yes O1 Nb2 O5 87.57 . 1_556 yes O1 Nb2 O4 173.16 . 2_555 yes O2 Nb2 O4 173.92 . . yes O2 Nb2 O5 91.57 . . yes O2 Nb2 O5 93.27 . 1_556 yes O2 Nb2 O4 85.27 . 2_555 yes O4 Nb2 O5 92.25 . . yes O4 Nb2 O5 82.93 . 1_556 yes O4 Nb2 O4 89.71 . 2_555 yes O5 Nb2 O5 175.16 . 1_556 yes O4 Nb2 O5 94.75 2_555 . yes O4 Nb2 O5 85.74 2_555 1_556 yes Nb2 O1 Nb2 144.00 . 6_555 yes Nb1 O2 Nb2 146.89 . . yes Nb1 O3 Nb1 180.00 . 1_554 yes Bi1 O4 Nb2 97.67 . . yes Bi1 O4 Bi1 12.21 . 2_555 yes Bi1 O4 Nb2 88.98 . 4_555 yes Bi1 O4 Nb2 85.73 2_555 . yes Nb2 O4 Nb2 170.87 . 4_555 yes Bi1 O4 Nb2 100.55 2_555 4_555 yes Bi1 O5 Nb2 92.36 1_554 . yes Nb2 O5 Nb2 175.16 . 1_554 yes Bi1 O5 Nb2 92.07 2_554 . yes Bi1 O5 Nb2 91.10 1_554 1_554 yes Bi1 O5 Bi1 11.39 1_554 2_554 yes Bi1 O5 Nb2 90.66 2_554 1_554 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Nb1 O3 1_554 2.021(12) yes Nb1 O3 . 1.931(12) yes Nb1 O2 . 1.954(3) yes Nb1 O2 4_565 1.954(3) yes Nb1 O2 5_555 1.954(3) yes Nb1 O2 8_455 1.954(3) yes Nb2 O5 1_554 2.014(8) yes Nb2 O5 . 1.942(8) yes Nb2 O1 . 2.008(3) yes Nb2 O2 8_455 1.930(3) yes Nb2 O4 . 1.956(4) yes Nb2 O4 2_555 2.002(4) yes Bi1 Bi1 2_555 0.55(3) yes Bi1 Bi1 4_555 0.772(2) yes Bi1 Bi1 6_555 0.55(3) yes Bi1 Ba1 . 0.639(6) yes Bi1 O5 . 2.62(2) yes Bi1 O5 4_555 2.91(2) yes Bi1 O5 6_555 2.385(11) yes Bi1 O4 . 2.393(11) yes Bi1 O4 1_556 2.740(10) yes Bi1 O4 2_555 2.784(17) yes Bi1 O4 4_555 2.915(10) yes Bi1 O4 6_555 2.544(19) yes Bi1 O4 6_556 2.872(17) yes Ba1 O5 . 2.779(4) yes Ba1 O5 2_555 2.779(4) yes Ba1 O5 4_555 2.779(4) yes Ba1 O5 6_555 2.779(4) yes Ba1 O4 1_556 2.600(8) yes Ba1 O4 2_556 2.600(8) yes Ba1 O4 4_556 2.600(8) yes Ba1 O4 6_556 2.600(8) yes Ba O1 3_555 2.734(9) yes Ba O1 3_556 2.850(9) yes Ba O2 4_565 2.892(6) yes Ba O2 4_566 2.859(6) yes Ba O2 5_555 2.892(6) yes Ba O2 5_556 2.859(6) yes O3 O2 . 2.773(10) yes O3 O2 1_556 2.784(10) yes O3 O2 4_565 2.773(10) yes O3 O2 4_566 2.784(10) yes O3 O2 5_555 2.773(10) yes O3 O2 5_556 2.784(10) yes O3 O2 8_455 2.773(10) yes O3 O2 8_456 2.784(10) yes O5 O1 . 2.733(11) yes O5 O1 1_556 2.894(11) yes O5 O2 8_455 2.816(9) yes O5 O2 8_456 2.827(9) yes O5 O4 . 2.580(9) yes O5 O4 1_556 2.862(9) yes O5 O4 2_555 2.684(9) yes O5 O4 2_556 2.955(9) yes O1 O2 4_565 2.874(4) yes O1 O2 8_455 2.874(4) yes O1 O4 . 2.825(5) yes O1 O4 5_555 2.825(5) yes O2 O2 5_555 2.871(4) yes O2 O2 8_455 2.649(4) yes O2 O4 7_455 2.663(5) yes O4 O4 2_555 2.792(5) yes O4 O4 6_555 2.792(5) yes