Thermoelectric Properties of Na2ZnSn5 Dimorphs with Na Atoms Disordered in Tunnels
Kanno, Masahiro; Yamada, Takahiro; Ikeda, Takuji; Nagai, Hideaki; Yamane, Hisanori; Chemistry of Materials 29 (2017) 859–; doi:10.1021/acs.chemmater.6b04896

data_4002699
_publ_section_title
;
 Thermoelectric Properties of Na2ZnSn5 Dimorphs with Na Atoms Disordered
 in Tunnels
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              859
_journal_paper_doi               10.1021/acs.chemmater.6b04896
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'Na2 Sn5 Zn'
_chemical_formula_weight         704.80
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3410(5)
_cell_length_b                   6.3410(5)
_cell_length_c                   22.3947(18)
_cell_measurement_reflns_used    4264
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.4035
_cell_measurement_theta_min      3.339
_cell_volume                     900.45(12)
_computing_cell_refinement       'APEX2  (Bruker AXS Inc., 2014)'
_computing_data_collection
'Bruker Instrument Service  (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT-Plus (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    16.277
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dark silver'
_exptl_crystal_density_diffrn    5.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       0.00053(5)
_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   1.192
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+1.7828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0219
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                506
_reflns_number_total             527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b04896_si_004.cif
_cod_data_source_block           tI-Na2ZnSn5_300K
_cod_depositor_comments          'Adding full bibliography for 4002699.cif.'
_cod_original_cell_volume        900.45(16)
_cod_database_code               4002699