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_4001323
_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_moiety         'Ag10 Br3 Te4'
_chemical_formula_sum            'Ag10 Br3 Te4'
_chemical_formula_weight         1828.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.748(2)
_cell_length_b                   13.748(2)
_cell_length_c                   15.383(2)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    340
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.17
_cell_volume                     2518.0(6)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      340
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13799
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    25.331
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.2385
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             4701
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.48
_refine_diff_density_min         -2.34
_refine_ls_extinction_coef       0.075(6)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.36
_refine_ls_goodness_of_fit_ref   0.82
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1180
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0085
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                386
_reflns_number_total             1180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm062731psi20061117_043422.cif
_cod_data_source_block           Ag10Te4Br3_beta_340K
_cod_depositor_comments
;
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               4001323