Structure Change via Partial Se/Te Substitution: Crystal Structure and Physical Properties of the Telluride Ba2Cu4-xTe5 in Contrast to the Selenide-Telluride Ba2Cu4-xSeyTe5-y
Oottil Mayasree; Yanjie Cui; Abdeljalil Assoud; Holger Kleinke; Inorganic Chemistry 49 (2010) 6518–6524; doi:10.1021/ic100268q

data_4316032
_publ_section_title
;
 Structure Change via Partial Se/Te Substitution: Crystal Structure and
 Physical Properties of the Telluride Ba2Cu4-xTe5 in Contrast to the
 Selenide-Telluride Ba2Cu4-xSeyTe5-y
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6518
_journal_page_last               6524
_journal_paper_doi               10.1021/ic100268q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ba2 Cu3.26 Se0.73 Te4.27'
_chemical_formula_weight         1084.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5418(3)
_cell_length_b                   6.5418(3)
_cell_length_c                   25.782(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1103.34(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5878
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    26.614
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_coef       0.00150(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+5.3095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                1542
_reflns_number_total             1655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100268q_si_005.cif
_cod_data_source_block           Ba2Cu326Se073Te427
_cod_original_cell_volume        1103.33(12)
_cod_database_code               4316032