Crystal Chemistry of a New Solid Solution in the BaO−Bi2O3−Nb2O5System: Ba5x/2Bi(1-x)5/3Nb5O15
Muktha, B.; Simon, A.; Darriet, J.; Guru Row, T. N.; Chemistry of Materials 18 (2006) 1240–; doi:10.1021/cm052422j

data_4001508
_publ_section_title
;
 Crystal Chemistry of a New Solid Solution in the
 BaO&#x2212;Bi2O3&#x2212;Nb2O5System:&#x00A0; Ba5x/2Bi(1-x)5/3Nb5O15
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1240
_journal_paper_doi               10.1021/cm052422j
_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)
_cod_data_source_file            cm052422jsi20051103_100230.cif
_cod_data_source_block           (I)
_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_original_sg_symbol_Hall     'P 4;-2ab'
_cod_database_code               4001508