#------------------------------------------------------------------------------ #$Date: 2015-01-07 18:25:02 +0200 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000205.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_4000205 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_name_systematic 'praseodymium titanium antimonide' _chemical_name_common 'praseodymium titanium antimonide' _chemical_formula_sum 'Pr3 Sb5 Ti' _chemical_formula_weight 1079.38 _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 9.3835(2) _cell_length_b 9.3835(2) _cell_length_c 6.2156(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 473.96(2) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 6390 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 32.56 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.563 _exptl_crystal_density_method . _exptl_crystal_F_000 908 _exptl_absorpt_coefficient_mu 29.817 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.036 _exptl_absorpt_correction_T_max 0.146 _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 6924 _diffrn_reflns_av_R_equivalents 0.0419 _diffrn_reflns_av_sigmaI/netI 0.0159 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _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 32.56 _reflns_number_total 343 _reflns_number_gt 342 _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^)+(0.0000P)^2^+4.5897P] 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 0.0035(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 343 _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0202 _refine_ls_R_factor_gt 0.0201 _refine_ls_wR_factor_ref 0.0423 _refine_ls_wR_factor_gt 0.0422 _refine_ls_goodness_of_fit_ref 1.513 _refine_ls_restrained_S_all 1.513 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.002 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 Sb1 Sb 0.25426(6) 0.0000 0.2500 0.00929(14) Uani 1 4 d S . . Sb2 Sb 0.3333 0.6667 0.0000 0.00959(15) Uani 1 6 d S . . Pr Pr 0.61738(5) 0.0000 0.2500 0.00971(13) Uani 1 4 d S . . Ti Ti 0.0000 0.0000 0.0000 0.0094(4) Uani 1 12 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 Sb1 0.00921(19) 0.0101(2) 0.0089(2) 0.000 0.000 0.00506(12) Sb2 0.00977(19) 0.00977(19) 0.0092(3) 0.000 0.000 0.00488(10) Pr 0.00989(17) 0.0112(2) 0.0085(2) 0.000 0.000 0.00559(11) Ti 0.0097(6) 0.0097(6) 0.0089(10) 0.000 0.000 0.0048(3) _cod_database_code 4000205 _journal_paper_doi 10.1021/cm020731t