Lithium Selenometallates of Triel Elements, Li5MSe4 (M = Al and Ga), Aliovalent Doping and Their Ionic Conductivity
Sundaramoorthy, Santhoshkumar; Chernatynskiy, Aleksandr V.; Gerasimchuk, Nikolay; Choudhury, Amitava; Dalton Transactions  (2022) –; doi:10.1039/D2DT02843C

data_7711682
_publ_section_title
;
 Lithium Selenometallates of Triel Elements, Li5MSe4 (M = Al and Ga),
 Aliovalent Doping and Their Ionic Conductivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02843C
_journal_year                    2022
_chemical_formula_sum            'Al0.82 Li4.66 Se4 Sn0.22'
_chemical_formula_weight         396.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-30 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.134(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.580(4)
_cell_length_b                   8.280(5)
_cell_length_c                   7.238(4)
_cell_measurement_reflns_used    1210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.81
_cell_volume                     394.3(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3473
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_min         2.814
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    19.265
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Cube
_exptl_crystal_F_000             343
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                892
_reflns_number_total             1000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02843c2.cif
_cod_data_source_block           s1_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7711682
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.249
_shelx_res_checksum              89409