Synthesis and structure determination of seven ternary bismuthides: crystal chemistry of the <i>RE</i>Li~3~Bi~2~ family (<i>RE</i> = La‒Nd, Sm, Gd, and Tb)
Prakash, Jai; Schäfer, Marion C.; Bobev, Svilen; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615016393

data_2020123
_publ_section_title
;
 Synthesis and structure determination of seven ternary bismuthides:
 crystal chemistry of the <i>RE</i>Li~3~Bi~2~ family (<i>RE</i> = La--Nd,
 Sm, Gd, and Tb)
;
_journal_coeditor_code           SK3600
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615016393
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Nd Li3 Bi2'
_chemical_formula_sum            'Bi2 Li3 Nd'
_chemical_formula_weight         583.02
_chemical_name_systematic
;
Neodymium trilithium dibismuthide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.6596(8)
_cell_length_b                   4.6596(8)
_cell_length_c                   7.422(2)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.74
_cell_volume                     139.56(5)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2078
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    71.879
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             235
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.741
_refine_ls_extinction_coef       0.0125(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXTL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                179
_reflns_number_total             191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3600sup1.cif
_cod_data_source_block           NdLi3Bi2
_cod_original_cell_volume        139.55(6)
_cod_database_code               2020123
_cod_database_fobs_code 2020123