Na<sub>6</sub>Mg<sub>3</sub>P<sub>4</sub>S<sub>16</sub> and RbMg<sub>2</sub>PS<sub>4</sub>Cl<sub>2</sub>: two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS<sub>6</sub>] and [MgS<sub><i>x</i></sub>Cl<sub>6-<i>x</i></sub>] octahedra.
Huang, Yi; Chu, Dongdong; Hou, Xueling; Li, Guangmao; Zhang, Yong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 866–871; doi:10.1039/d3dt03637e

data_7714603
_publ_section_title
;
 Na<sub>6</sub>Mg<sub>3</sub>P<sub>4</sub>S<sub>16</sub> and
 RbMg<sub>2</sub>PS<sub>4</sub>Cl<sub>2</sub>: two Mg-based thiophosphates
 with ultrawide bandgaps resulting from [MgS<sub>6</sub>] and
 [MgS<sub><i>x</i></sub>Cl<sub>6-<i>x</i></sub>] octahedra.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              866
_journal_page_last               871
_journal_paper_doi               10.1039/d3dt03637e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Mg3 Na6 P4 S16'
_chemical_formula_sum            'Mg3 Na6 P4 S16'
_chemical_formula_weight         847.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2023-07-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6754(3)
_cell_length_b                   8.3180(2)
_cell_length_c                   18.2658(6)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.398
_cell_measurement_theta_min      2.449
_cell_volume                     1311.53(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0586
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36934
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.241
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0282P)^2^+2.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2633
_reflns_number_total             3012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03637e2.cif
_cod_data_source_block           Na6Mg3P4S16
_cod_depositor_comments
'Adding full bibliography for 7714603--7714604.cif.'
_cod_database_code               7714603
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
;
_shelx_res_checksum              43488
_olex2_submission_special_instructions 'No special instructions were received'