A new ternary antimonide phase, LiBaSb
Monconduit, Laure; Belin, Claude; Acta Crystallographica Section E 57 (2001) i17–i18; doi:10.1107/S160053680100201X

data_2200086
_publ_section_title
;
 A new ternary antimonide phase, LiBaSb
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i17
_journal_page_last               i18
_journal_paper_doi               10.1107/S160053680100201X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         LiBaSb
_chemical_formula_sum            'Ba Li Sb'
_chemical_formula_weight         266.03
_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'
_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                   4.8982(10)
_cell_length_b                   4.8982(10)
_cell_length_c                   9.014(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      9.62
_cell_volume                     187.29(8)
_computing_cell_refinement       'CAD-4 software, (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software, (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP, (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .930
_diffrn_measured_fraction_theta_max .930
_diffrn_measurement_device_type  'Nonius CAD 4 diffractometer'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0409
_diffrn_reflns_av_sigmaI/netI    .0222
_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       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            552
_diffrn_reflns_theta_full        29.79
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         4.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.377
_exptl_absorpt_correction_T_max  .5408
_exptl_absorpt_correction_T_min  .4393
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    4.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'roughly spherical'
_exptl_crystal_F_000             220
_exptl_crystal_size_max          .070
_exptl_crystal_size_mid          .062
_exptl_crystal_size_min          .045
_refine_diff_density_max         .437
_refine_diff_density_min         -.744
_refine_ls_extinction_coef       .083(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          .0235
_refine_ls_R_factor_gt           .0219
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0546
_reflns_number_gt                123
_reflns_number_total             128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6002.cif
_cod_data_source_block           LiBaSb
_cod_original_cell_volume        187.29(9)
_cod_original_sg_symbol_Hall     '-P 6c 2cc'
_cod_database_code               2200086