#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200086.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200086 loop_ _publ_author_name 'Monconduit, Laure' 'Belin, Claude' _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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-y, -x, z' '-x+y, y, z' '-x, -x+y, z+1/2' 'y, x, z+1/2' 'x, x-y, z' 'x-y, -y, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' 'y, x, -z' 'x-y, -y, -z' 'x, x-y, -z-1/2' '-y, -x, -z-1/2' '-x, -x+y, -z' '-x+y, y, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ba .0000 .0000 .0000 .0110(3) Uani d S 1 . . Ba Sb .6667 .3333 .2500 .0098(3) Uani d S 1 . . Sb Li .3333 .6667 .2500 .031(9) Uiso d S 1 . . Li loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba .0100(4) .0100(4) .0132(4) .00498(18) .000 .000 Sb .0058(4) .0058(4) .0179(5) .00288(18) .000 .000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -.0003 .0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ba Li 13_565 3.6160(7) no Ba Sb 13_655 3.6160(7) no Ba Li 1_545 3.6160(7) no Ba Sb 1_455 3.6160(7) no Ba Sb . 3.6160(7) yes Ba Li 13 3.6160(7) no Ba Li . 3.6160(7) yes Ba Sb 13 3.6160(7) no Ba Li 1_445 3.6160(7) no Ba Sb 1_445 3.6160(7) no Ba Li 13_665 3.6160(7) no Ba Sb 13_665 3.6160(7) no Sb Li 1_655 2.8280(6) no Sb Li 1_545 2.8280(6) no Sb Li . 2.8280(6) yes Sb Ba 4_655 3.6160(7) no Sb Ba 1_655 3.6160(7) no Sb Ba 4_665 3.6160(7) no Sb Ba 4 3.6160(7) no Sb Ba 1_665 3.6160(7) no Sb Li 13_666 4.5069(17) no Sb Li 13_665 4.5069(17) no Sb Sb 1_665 4.8982(10) no Li Sb 1_565 2.8280(6) no Li Sb 1_455 2.8280(6) no Li Ba 4_565 3.6160(7) no Li Ba 1_565 3.6160(7) no Li Ba 4_665 3.6160(7) no Li Ba 4 3.6160(7) no Li Ba 1_665 3.6160(7) no Li Sb 13_666 4.5069(17) no Li Sb 13_665 4.5069(17) no Li Li 1_665 4.8982(10) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308575