Crystal structures of LaO1−xFxBiS2 (x~0.23, 0.46): Effect of F doping on distortion of Bi‒S plane
Miura, Akira; Nagao, Masanori; Takei, Takahiro; Watauchi, Satoshi; Tanaka, Isao; Kumada, Nobuhiro; Journal of Solid State Chemistry 212 (2014) 213–217; doi:10.1016/j.jssc.2014.01.035

data_1562454
_publ_section_title
;
 Crystal structures of LaO1&#x2212;xFxBiS2 (x~0.23, 0.46): Effect of F
 doping on distortion of Bi--S plane
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               217
_journal_paper_doi               10.1016/j.jssc.2014.01.035
_journal_volume                  212
_journal_year                    2014
_chemical_formula_moiety         'Bi La F0.23 O0.77 S2'
_chemical_formula_sum            'Bi F0.23 La O0.77 S2'
_chemical_formula_weight         428.01
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.057(3)
_cell_length_b                   4.057(3)
_cell_length_c                   13.547(4)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     223.0(2)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r1'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r1'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(3)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2300
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.488
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360.46
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.030
_refine_diff_density_min         -3.170
_refine_ls_extinction_coef       0.0123(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_number_parameters     16
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.7962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                179
_reflns_number_total             196
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            JSSC-2014-212-213.cif
_cod_data_source_block           1
_cod_original_cell_volume        223.0(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Bi La F0.23 O0.77 S2'
_cod_database_code               1562454