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_4518913
_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 Se4 Zn'
_chemical_formula_weight         519.90
_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                   13.43(3)
_cell_length_b                   13.43(3)
_cell_length_c                   19.15(5)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      3.02
_cell_volume                     3454(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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      240(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  0.0625
_diffrn_reflns_av_unetI/netI     0.0269
_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       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19866
_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         28.574
_diffrn_reflns_theta_min         3.021
_exptl_absorpt_coefficient_mu    22.817
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.000
_exptl_crystal_description       rod
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0227P)^2^+23.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                922
_reflns_number_total             1109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae1c01270_si_003.cif
_cod_data_source_block           sad
_cod_original_cell_volume        3453(18)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4518913
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.263
_shelx_res_checksum              74675
_shelx_hkl_checksum              25096