; Chemistry of Materials  (2002) –; doi:10.1021/cm020731t

data_4000206
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020731t
_journal_year                    2002
_chemical_formula_sum            'Nd3 Sb5 Ti'
_chemical_formula_weight         1089.37
_chemical_name_common            'neodymium titanium antimonide'
_chemical_name_systematic        'neodymium titanium antimonide'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.3517(3)
_cell_length_b                   9.3517(3)
_cell_length_c                   6.1976(2)
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.52
_cell_volume                     469.39(3)
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scan (0.2 deg)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4953
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    31.130
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_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_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+5.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                351
_reflns_number_total             354
_reflns_threshold_expression     I>2\s(I)
_cod_database_code               4000206