Synthesis, Structure, and Thermoelectric Properties of α-Zn3Sb2 and Comparison to β-Zn13Sb10
Lo, Chun-Wan Timothy; Ortiz, Brenden R.; Toberer, Eric S.; He, Allan; Svitlyk, Volodymyr; Chernyshov, Dmitry; Kolodiazhnyi, Taras; Lidin, Sven; Mozharivskyj, Yurij; Chemistry of Materials 29 (2017) 5249–; doi:10.1021/acs.chemmater.7b01214

data_4002825
_publ_section_title
;
 Synthesis, Structure, and Thermoelectric Properties of \a-Zn3Sb2 and
 Comparison to \b-Zn13Sb10
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5249
_journal_paper_doi               10.1021/acs.chemmater.7b01214
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         Zn3Sb2
_chemical_formula_sum            'Sb2 Zn2.91'
_chemical_formula_weight         433.90
_chemical_name_common            Zn3Sb2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            126
_cell_length_a                   15.122(2)
_cell_length_b                   15.122(2)
_cell_length_c                   74.834(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.07
_cell_volume                     14820(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scan'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            15101
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    25.769
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             23862
_refine_diff_density_max         4.752
_refine_diff_density_min         -4.084
_refine_diff_density_rms         0.676
_refine_ls_extinction_coef       0.0000000(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   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          1.991
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0007P)^2^+9408.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                4565
_reflns_number_total             7759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01214_si_002.cif
_cod_data_source_block           r3b
_cod_original_cell_volume        14819(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4002825