Investigations of Some Disordered Quaternary Compounds in the Systems Ag/Pb/Sb/Se and Ag/Pb/Sb/Te
Grauer, Maxim; Benndorf, Christopher; Rohr, Valentin; Paulmann, Carsten; Oeckler, Oliver; Crystals 14 (2024) 789–; doi:10.3390/cryst14090789

data_1572811
_publ_contact_author
;
 Prof. Dr. 'Oliver Oeckler'
 Institute for Mineralogy, Crystallography and Materials Science
 Faculty of Chemistry and Mineralogy
 Leipzig University
 Scharnhorststr. 20
 04275 Leipzig, Germany
;
_publ_section_title
;
 Investigations of Some Disordered Quaternary Compounds in the Systems
 Ag/Pb/Sb/Se and Ag/Pb/Sb/Te
;
_journal_issue                   9
_journal_name_full               Crystals
_journal_page_first              789
_journal_paper_doi               10.3390/cryst14090789
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'Ag0.38 Pb0.25 Sb2.38 Te4'
_chemical_formula_sum            'Ag0.38 Pb0.25 Sb2.38 Te4'
_chemical_formula_weight         892.19
_chemical_name_common            'silver lead antimony telluride'
_chemical_name_systematic        'silver lead antimony telluride'
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
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_cell_length_c                   41.544(1)
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.5620
_cell_measurement_theta_min      2.0610
_cell_volume                     661.74(3)
_computing_cell_refinement
'CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)'
_computing_data_collection       manual
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'CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)'
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_computing_structure_solution    'SHELXs-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'Pilatus CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
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_diffrn_measured_fraction_theta_max 0.980
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'Four circle Kappa diffractometer with Euler cradle'
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'Water cooled Double Crystal Monochromator Si(111)'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
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_diffrn_reflns_theta_min         2.069
_diffrn_source                   'DESY PetraIII P24'
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_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    6.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.5292
_exptl_transmission_factor_min   0.4780
_refine_diff_density_max         2.126
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.00110(19)
_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   1.134
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0361P)^2^+3.0996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                279
_reflns_number_total             294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Ag0.38Pb0.25Sb2.38Te4_FINAL.cif
_cod_data_source_block           Ag0.38Pb0.25Sb2.38Te4
_cod_database_code               1572811
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              54920
_shelx_hkl_checksum              26012