Cation Substitution Effects in the System Sr2-xBaxBi3 (0 <= x <= 1.3): Structural Distortions Induced by Chemical Pressure
Sung-Jin Kim; Simeon Ponou; Thomas F. Fässler; Inorganic Chemistry 47 (2008) 3594–3602; doi:10.1021/ic7019439

data_4304446
_publ_contact_author_email       Thomas.Faessler@lrz.tu-muenchen.de
_publ_contact_author_fax         '+49-(0)89 28913186'
_publ_contact_author_name        'Thomas F. Faessler'
_publ_contact_author_phone       '+49-(0)89 28913131'
_publ_section_title
;
Cation Substitution Effects in the System Sr2-xBaxBi3 (0 <= x <= 1.3):
Structural Distortions Induced by Chemical Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3594
_journal_page_last               3602
_journal_paper_doi               10.1021/ic7019439
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ba1.28 Bi3 Sr0.72'
_chemical_formula_weight         865.57
_chemical_name_common            'Strontium Barium Bismuthide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.908(3)
_cell_length_b                   6.9080(14)
_cell_length_c                   6.7310(13)
_cell_measurement_temperature    293(2)
_cell_volume                     739.7(2)
_computing_cell_refinement       'DIP2020 (Otwinowsky, 1997)'
_computing_data_collection       'DIP2020 (Nonius, 1997)'
_computing_data_reduction        'DIP2020 (Otwinowsky, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'DIP2020 (Nonius)'
_diffrn_measurement_method       'phi-rotation '
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2283
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    82.886
_exptl_crystal_density_diffrn    7.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.941
_refine_diff_density_min         -3.617
_refine_diff_density_rms         0.822
_refine_ls_extinction_coef       0.0008(3)
_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   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0513P)^2^+80.0811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                661
_reflns_number_total             688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7019439-file004.cif
_cod_data_source_block           Sr2-xBaxBi3
_cod_original_cell_volume        739.7(3)
_cod_database_code               4304446