data_1100934 _publ_requested_journal 'Chemistry of Materials' _publ_section_title ; Ytterbium chromium antimonide, YbCr~3~Sb~3~ ; loop_ _publ_author_name 'Crerar, Shane J.' 'Deakin, Laura' 'Mar, Arthur' _chemical_name_systematic 'ytterbium chromium triantimonide' _chemical_name_common 'ytterbium chromium antimonide' _chemical_formula_sum 'Cr Sb3 Yb' _chemical_formula_structural 'Yb Cr Sb3' _chemical_formula_weight 590.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Yb' 'Yb' -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c m' _symmetry_space_group_name_Hall '-P 2c 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y-1/2, z' _cell_length_a 12.981(3) _cell_length_b 6.1396(12) _cell_length_c 5.9926(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 477.60(16) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 2892 _cell_measurement_theta_min 5.01 _cell_measurement_theta_max 33.05 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 8.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 988 _exptl_absorpt_coefficient_mu 38.140 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.087 _exptl_absorpt_correction_T_max 0.654 _exptl_absorpt_process_details 'Bruker SHELXTL 6.12 (Sheldrick, 2001)' _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Platform/SMART 1000 CCD' _diffrn_measurement_method '\w scans (0.2\%)' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6074 _diffrn_reflns_av_R_equivalents 0.0592 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 33.16 _reflns_number_total 974 _reflns_number_gt 825 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+10.3941P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 974 _refine_ls_number_parameters 29 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.1613 _refine_ls_wR_factor_gt 0.1550 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_restrained_S_all 1.173 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb Yb 0.31066(6) 0.00136(11) 0.2500 0.0134(2) Uani 1 4 d S . . Cr Cr 0.9018(2) 0.2500 0.0000 0.0120(5) Uani 1 4 d S . . Sb1 Sb 0.06561(9) 0.11454(17) 0.2500 0.0127(3) Uani 1 4 d S . . Sb2 Sb 0.22056(10) 0.48975(17) 0.2500 0.0131(3) Uani 1 4 d S . . Sb3 Sb 0.50211(8) 0.2500 0.0000 0.0132(3) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb 0.0141(4) 0.0105(4) 0.0156(4) 0.000 0.000 0.0006(2) Cr 0.0142(13) 0.0071(11) 0.0147(13) -0.0009(9) 0.000 0.000 Sb1 0.0130(5) 0.0075(5) 0.0175(5) 0.000 0.000 0.0010(4) Sb2 0.0151(6) 0.0088(5) 0.0155(6) 0.000 0.000 0.0013(4) Sb3 0.0151(6) 0.0111(6) 0.0136(6) -0.0003(3) 0.000 0.000