Distribution of Bi in the crystal structure of Bi-rich jamesonite, FePb4 (Sb5.48Bi0.52)S14
Richard Pazout; Journal of GeoSciences 65 (2020) 261–265; doi:10.3190/jgeosci.312

data_1566233
_publ_section_title
;
 Distribution of Bi in the crystal structure of Bi-rich jamesonite, FePb4
 (Sb5.48Bi0.52)S14
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              261
_journal_page_last               265
_journal_paper_doi               10.3190/jgeosci.312
_journal_volume                  65
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_formula_sum            'Bi0.52 Fe Pb4 S14 Sb5.48'
_chemical_formula_weight         2109.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.799(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0237(3)
_cell_length_b                   19.1136(17)
_cell_length_c                   15.7813(15)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    298.1(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      3.32
_cell_volume                     1213.10(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_diffrn_ambient_temperature      298.1
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8133
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    39.171
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    5.7746
_exptl_crystal_F_000             1801
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.018
_refine_diff_density_max         5.52
_refine_diff_density_min         -4.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_constraints    27
_refine_ls_number_parameters     118
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0099
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                4292
_reflns_number_total             7586
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.312_ESI_jamesonite_pazout.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'Bi0.52 Fe1 Pb4 S14 Sb5.48'
_cod_database_code               1566233
_cod_database_fobs_code 1566233