Temperature-dependent Cu and Ag ion mobility and associated changes of transport properties in pavonite-type Cu1.4Ag0.4Bi5.4Se9
Fraunhofer, Christina; Paul, Theresa; Oeckler, Oliver; Dalton Transactions  (2022) –; doi:10.1039/D2DT01651F

data_7711179
_publ_section_title
;
 Temperature-dependent Cu and Ag ion mobility and associated changes of
 transport properties in pavonite-type Cu1.4Ag0.4Bi5.4Se9
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01651F
_journal_year                    2022
_chemical_formula_sum            'Ag0.8 Bi10.8 Cu2.8 Se18'
_chemical_formula_weight         3942.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.564(9)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.7796(15)
_cell_length_b                   4.1972(5)
_cell_length_c                   15.3805(18)
_cell_measurement_reflns_used    10803
_cell_measurement_temperature    573(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.08
_cell_volume                     877.18(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      573(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4831
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.506
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    40.534
_exptl_absorpt_correction_T_max  0.4966
_exptl_absorpt_correction_T_min  0.1734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_density_diffrn    7.463
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             1627
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_refine_diff_density_max         2.534
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.00151(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1012
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                726
_reflns_number_total             1012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01651f2.cif
_cod_data_source_block           CF215A_K3_300
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ag0.80 Bi10.80 Cu2.80 Se18'
_cod_database_code               7711179
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              55614
_shelx_hkl_checksum              95754