High Sodium-Ion Conductivity in Interlocked Quaternary Chalcogenides Built with Supertetrahedral Building Units
Balijapelly, Srikanth; Zhang, Qi; Sandineni, Prashanth; Adhikary, Amit; Mohapatra, Sudip; Sundaramoorthy, Santhoshkumar; Gerasimchuck, Nikolay; Chernatynskiy, Aleksandr V.; Choudhury, Amitava; ACS Applied Energy Materials  (2021) –; doi:10.1021/acsaem.1c01270

data_4518914
_publ_section_title
;
 High Sodium-Ion Conductivity in Interlocked Quaternary Chalcogenides
 Built with Supertetrahedral Building Units
;
_journal_name_full               'ACS Applied Energy Materials'
_journal_paper_doi               10.1021/acsaem.1c01270
_journal_year                    2021
_chemical_formula_sum            'Ga Na3 S4 Zn'
_chemical_formula_weight         332.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.925(2)
_cell_length_b                   12.925(2)
_cell_length_c                   18.623(3)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      3.12
_cell_volume                     3111.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17273
_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         27.989
_diffrn_reflns_theta_min         3.123
_exptl_absorpt_coefficient_mu    7.682
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_description       'tetragonal rod'
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0330P)^2^+12.9475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                857
_reflns_number_total             943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae1c01270_si_002.cif
_cod_data_source_block           try
_cod_original_cell_volume        3111.0(12)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4518914
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              7503
_shelx_hkl_checksum              41088