Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic Properties Using Multiple Anions
Hodges, James M.; Xia, Yi; Malliakas, Christos D.; Slade, Tyler J.; Wolverton, Chris; Kanatzidis, Mercouri G.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03620

data_4003707
_publ_section_title
;
 Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic
 Properties Using Multiple Anions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03620
_journal_year                    2020
_chemical_formula_moiety         '2(Cu2.11 K0.5 S Te0.5)'
_chemical_formula_sum            'Cu4.22 K S2 Te'
_chemical_formula_weight         498.96
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_audit_creation_date             2019-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.889(3)
_cell_length_b                   3.889(3)
_cell_length_c                   10.269(8)
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    300
_cell_measurement_theta_max      41.562
_cell_measurement_theta_min      3.969
_cell_volume                     155.3(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.492
_diffrn_reflns_theta_min         1.983
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.042
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.3901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1215 before and 0.0382 after correction. The Ratio of minimum to maximum transmission is 0.5213. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             225
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0137(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0046P)^2^+0.2304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                363
_reflns_number_total             386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03620_si_005.cif
_cod_data_source_block           kcu4tes2_p4mmm
_cod_original_cell_volume        155.3(3)
_cod_database_code               4003707
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_shelx_res_checksum              76399
_shelx_hkl_checksum              58321
_olex2_submission_special_instructions 'No special instructions were received'