Ternary rare-earth bismuthides RE5SiBi2 and RE5GeBi2 (RE=La‒Nd, Gd‒Er): Stabilization of the β-Yb5Sb3-type structure through tetrel substitution
Barry, Stephen D.; Tkachuk, Andriy V.; Bie, Haiying; Blanchard, Peter E.R.; Mar, Arthur; Journal of Solid State Chemistry 184 (2011) 21–29; doi:10.1016/j.jssc.2010.10.007

data_1563341
_publ_section_title
;
 Ternary rare-earth bismuthides RE5SiBi2 and RE5GeBi2 (RE=La--Nd, Gd--Er):
 Stabilization of the \b-Yb5Sb3-type structure through tetrel substitution
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              21
_journal_page_last               29
_journal_paper_doi               10.1016/j.jssc.2010.10.007
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Bi2.13 Ce5 Si0.88'
_chemical_formula_weight         1169.26
_chemical_name_common            'cerium silicon bismuthide (5/1/2)'
_chemical_name_systematic        'cerium silicon bismuthide (5/1/2)'
_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_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
_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                   12.6368(7)
_cell_length_b                   9.5556(6)
_cell_length_c                   8.3736(5)
_cell_measurement_reflns_used    3957
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      2.92
_cell_volume                     1011.13(10)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w 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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12449
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    58.883
_exptl_absorpt_correction_T_max  0.0745
_exptl_absorpt_correction_T_min  0.0080
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1915
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.223
_refine_diff_density_min         -2.703
_refine_diff_density_rms         0.671
_refine_ls_extinction_coef       0.00030(6)
_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   1.134
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0417P)^2^+19.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                1749
_reflns_number_total             2005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2011-184-21.cif
_cod_data_source_block           Ce5Si0.9Bi2.1
_cod_database_code               1563341