#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000206.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000206 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_name_systematic 'neodymium titanium antimonide' _chemical_name_common 'neodymium titanium antimonide' _chemical_formula_sum 'Nd3 Sb5 Ti' _chemical_formula_weight 1089.37 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m c m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-y, -x, -z' '-x+y, y, -z' 'x, x-y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' 'y, x, z' 'x-y, -y, z' '-x, -x+y, z' _cell_length_a 9.3517(3) _cell_length_b 9.3517(3) _cell_length_c 6.1976(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 469.39(3) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 4503 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 33.08 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 7.708 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 914 _exptl_absorpt_coefficient_mu 31.130 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.023 _exptl_absorpt_correction_T_max 0.112 _exptl_absorpt_process_details 'Bruker SHELXTL 5.1 (Sheldrick, 1997)' _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 scan (0.2 deg)' _diffrn_reflns_number 4953 _diffrn_reflns_av_R_equivalents 0.0434 _diffrn_reflns_av_sigmaI/netI 0.0157 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 33.09 _reflns_number_total 354 _reflns_number_gt 351 _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^)+(0.0197P)^2^+5.5389P] 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 SHELXL _refine_ls_extinction_coef 0.0068(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 354 _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0237 _refine_ls_R_factor_gt 0.0233 _refine_ls_wR_factor_ref 0.0573 _refine_ls_wR_factor_gt 0.0571 _refine_ls_goodness_of_fit_ref 1.365 _refine_ls_restrained_S_all 1.365 _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 Nd Nd 0.61757(5) 0.0000 0.2500 0.01043(17) Uani 1 4 d S . . Ti Ti 0.0000 0.0000 0.0000 0.0102(5) Uani 1 12 d S . . Sb1 Sb 0.25545(7) 0.0000 0.2500 0.00991(17) Uani 1 4 d S . . Sb2 Sb 0.3333 0.6667 0.0000 0.01032(19) Uani 1 6 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 Nd 0.0114(2) 0.0129(3) 0.0075(2) 0.000 0.000 0.00645(13) Ti 0.0109(7) 0.0109(7) 0.0087(11) 0.000 0.000 0.0055(4) Sb1 0.0104(2) 0.0116(3) 0.0081(3) 0.000 0.000 0.00581(14) Sb2 0.0113(2) 0.0113(2) 0.0084(3) 0.000 0.000 0.00565(12) _cod_database_code 4000206