Indium Doping in BaSn3-x Inx (0 <= x <= 0.2) with Ni3Sn Structure
Schαfer, Marion C.; Yamasaki, Yuki; Fritsch, Veronika; Bobev, Svilen; Crystals 1 (2012) 104–111; doi:10.3390/cryst1030104

data_1508416
_publ_section_title
;
 Indium Doping in BaSn3-x Inx (0 <= x <= 0.2) with Ni3Sn Structure
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_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              104
_journal_page_last               111
_journal_paper_doi               10.3390/cryst1030104
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'Ba In0.20 Sn2.80'
_chemical_formula_sum            'Ba In0.2 Sn2.8'
_chemical_formula_weight         492.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.2604(13)
_cell_length_b                   7.2604(13)
_cell_length_c                   5.382(2)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.24
_cell_volume                     245.69(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1267
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    22.699
_exptl_absorpt_correction_T_max  0.3965
_exptl_absorpt_correction_T_min  0.2639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.0130(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0133P)^2^+1.4286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                126
_reflns_number_total             126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
BaSn2.8In_P63_mmc_0.2crystals-01-00104-s001_DC161.cif
_cod_data_source_block           I_chateigner_1508416
_cod_original_cell_volume        245.68(11)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Ba In0.20 Sn2.80'
_cod_database_code               1508416