Polymorphism, Structural Frustration, and Electrical Properties of the Mixed Conductor Ag10Te4Br3
Lange, Stefan; Bawohl, Melanie; Wilmer, Dirk; Meyer, Hinrich-Wilhelm; Wiemhöfer, Hans-Dieter; Nilges, T.; Chemistry of Materials 19 (2007) 1401–; doi:10.1021/cm062731p

data_4001325
_publ_section_title
;
 Polymorphism, Structural Frustration, and Electrical Properties of the
 Mixed Conductor Ag10Te4Br3
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1401
_journal_paper_doi               10.1021/cm062731p
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ag10 Br3 Te4'
_chemical_formula_weight         1828.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4004(9)
_cell_length_b                   15.6539(12)
_cell_length_c                   13.6987(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.86
_cell_volume                     3302.4(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71071
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14023
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    25.736
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.3542
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.62
_refine_ls_abs_structure_details 'inversion twin'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0.0175(12)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.51
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4080
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0047
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000052I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                2792
_reflns_number_total             4080
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm062731psi20061117_043422.cif
_cod_data_source_block           Ag10Te4Br3_delta_223K
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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               4001325