Ultra-low thermal conductivity in Na/Sb chalcobismuthates: synthesis, crystal structures, optical properties and 23Na NMR spectroscopy
Alahmari, Fatimah; Dey, Somnath; Emwas, Abdul-Hamid; Davaasuren, Bambar; Rothenberger, Alexander; New Journal of Chemistry 43 (2019) 10814–; doi:10.1039/C9NJ01440C

data_7058490
_publ_section_title
;
 Ultra-low thermal conductivity in Na/Sb chalcobismuthates: synthesis,
 crystal structures, optical properties and 23Na NMR spectroscopy
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10814
_journal_paper_doi               10.1039/C9NJ01440C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'Bi Na2 Sb Se4'
_chemical_formula_weight         692.5
_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_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_update_record
;
2018-08-29 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.9648(9)
_cell_length_b                   5.9648(9)
_cell_length_c                   5.9648(9)
_cell_measurement_reflns_used    714
_cell_measurement_temperature    200
_cell_measurement_theta_max      67.95
_cell_measurement_theta_min      11.85
_cell_volume                     212.22(6)
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            813
_diffrn_reflns_theta_full        34.63
_diffrn_reflns_theta_max         34.63
_diffrn_reflns_theta_min         5.92
_exptl_absorpt_coefficient_mu    41.038
_exptl_absorpt_correction_T_max  0.1762
_exptl_absorpt_correction_T_min  0.1000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red 32'
_exptl_crystal_colour            metalic
_exptl_crystal_density_diffrn    5.4189
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.23
_refine_ls_goodness_of_fit_ref   1.86
_refine_ls_number_constraints    2
_refine_ls_number_parameters     5
_refine_ls_number_reflns         40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0207
_refine_ls_wR_factor_ref         0.0230
_reflns_number_gt                25
_reflns_number_total             40
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9nj01440c2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058489--7058491.cif.
;
_cod_original_sg_symbol_Hall     '-F 4;2;3'
_cod_original_formula_sum        'Bi1 Na2 Sb1 Se4'
_cod_database_code               7058490