Synthesis, Crystal Structure, and Thermoelectric Properties of Na2+xAl2+xSn4‒x(x= −0.38, ‒0.24)
Kanno, Masahiro; Yamada, Takahiro; Yamane, Hisanori; Nagai, Hideaki; Chemistry of Materials 28 (2016) 601–; doi:10.1021/acs.chemmater.5b04239

data_4002657
_publ_section_title
;
 Synthesis, Crystal Structure, and Thermoelectric Properties of
 Na2+xAl2+xSn4--x(x= &#x2212;0.38, --0.24)
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              601
_journal_paper_doi               10.1021/acs.chemmater.5b04239
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'Al1.76 Na1.76 Sn4.24'
_chemical_formula_weight         591.19
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.3984(3)
_cell_length_b                   6.3984(3)
_cell_length_c                   6.1529(3)
_cell_measurement_temperature    293(2)
_cell_volume                     218.149(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0229
_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       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.311
_exptl_absorpt_coefficient_mu    12.154
_exptl_absorpt_correction_T_max  0.749912
_exptl_absorpt_correction_T_min  0.446670
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.500
_exptl_crystal_description       prism
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0263
_refine_ls_wR_factor_ref         0.0266
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                169
_reflns_number_total             172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b04239_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11

 Adding full bibliography for 4002656--4002657.cif.
;
_cod_original_cell_volume        218.15(3)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               4002657
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44322
_shelx_hkl_checksum              34985