Experimental and theoretical studies of Sn3−δPbδBi2Se6 (δ=0.0‒0.7)
Chen, Kuei-Bo; Lee, Chi-Shen; Journal of Solid State Chemistry 183 (2010) 807–813; doi:10.1016/j.jssc.2010.01.011

data_1563651
_publ_section_title
;
 Experimental and theoretical studies of Sn3&#x2212;\dPb\dBi2Se6
 (\d=0.0--0.7)
;
_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              807
_journal_page_last               813
_journal_paper_doi               10.1016/j.jssc.2010.01.011
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Bi2 Pb0.50 Se6 Sn2.50'
_chemical_formula_sum            'Bi2 Pb0.5 Se6 Sn2.5'
_chemical_formula_weight         1292.04
_chemical_name_systematic        'tin lead bismuth selenium (2.5/0.5/2/6)'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.399(8)
_cell_length_b                   4.1990(15)
_cell_length_c                   13.797(5)
_cell_measurement_reflns_used    1744
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.76
_cell_volume                     1239.7(8)
_computing_cell_refinement       'Bruker Smart Apex'
_computing_data_collection       'Bruker Smart Apex'
_computing_data_reduction        'Bruker Smart Apex'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8732
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    57.589
_exptl_absorpt_correction_T_max  0.178
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction used the SADABS program. 
 Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.846
_refine_diff_density_min         -4.778
_refine_diff_density_rms         0.571
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+22.8213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                1345
_reflns_number_total             1744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-807.cif
_cod_data_source_block           Sn2.5Pb0.5Bi2Se6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_bond_publ_flag' value 'No' was changed to 'no' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (29 times).

data item '_geom_bond_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (28 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'Bi2 Pb0.50 Se6 Sn2.50'
_cod_database_code               1563651