Half-Heusler phase related structural perturbations near stoichiometric composition FeZnSb
Xiong, Ding-Bang; Zhao, Yufeng; Journal of Solid State Chemistry 184 (2011) 1159–1164; doi:10.1016/j.jssc.2011.03.029

data_1563264
_publ_section_title
;
 Half-Heusler phase related structural perturbations near stoichiometric
 composition FeZnSb
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1159
_journal_page_last               1164
_journal_paper_doi               10.1016/j.jssc.2011.03.029
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Fe7.77 Sb8 Zn6.73'
_chemical_formula_weight         1848.20
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6900(13)
_cell_length_b                   11.6900(13)
_cell_length_c                   11.6900(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1597.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1452
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4331
_diffrn_reflns_theta_full        32.65
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    29.931
_exptl_absorpt_correction_T_max  0.1021
_exptl_absorpt_correction_T_min  0.0220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (1.02)-Data Reduction Program. Stoe & Cie., Darmstadt (Germany), 2001'
_exptl_crystal_density_diffrn    7.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248
_refine_diff_density_max         5.546
_refine_diff_density_min         -3.129
_refine_diff_density_rms         0.587
_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   1.320
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          1.763
_refine_ls_shift/su_mean         0.110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+603.9510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                177
_reflns_number_total             187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1159.cif
_cod_data_source_block           Fe7.87Zn6.72Sb8.0
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               1563264