Zn5Sb4In2-δ- a Ternary Derivative of Thermoelectric Zinc Antimonides
Yang Wu; Sven Lidin; Thomas L. Groy; Nathan Newman; Ulrich Häussermann; Inorganic Chemistry 48 (2009) 5996–6003; doi:10.1021/ic900302a

data_4302479
_publ_contact_author
;
 Ulrich H\"aussermann 
 Department of Chemistry
 Arizona State University
 Tempe, Az, 85287-1604
 USA
;
_publ_contact_author_email       ulrich.haussermann@asu.edu
_publ_contact_author_fax         1-480-727-0780
_publ_contact_author_phone       1-480-965-2747
_publ_section_title
;
Zn5Sb4In2-\d- a Ternary Derivative of Thermoelectric Zinc Antimonides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5996
_journal_page_last               6003
_journal_paper_doi               10.1021/ic900302a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'In1.879 Sb4 Zn5'
_chemical_formula_weight         1029.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6518(2)
_cell_length_b                   7.1360(4)
_cell_length_c                   17.1158(4)
_cell_volume                     1056.72(7)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16233
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    25.119
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    6.4699
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.49
_refine_ls_extinction_coef       0.033(10)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.35
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_parameters     104
_refine_ls_number_reflns         3067
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0441
_refine_ls_shift/su_mean         0.0085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0049I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2711
_reflns_number_total             3067
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic900302a_si_002_2.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               4302479