Synthesis, structure, and optical properties of K2.4Ga2.4M1.6Q8(M = Si, Ge; Q = S, Se) crystals and glasses
He, Jianqiao; Zhang, Xian; Guo, Pan; Cheng, Ye; Zheng, Chong; Huang, Fuqiang; RSC Adv. 6 (2016) 76789–; doi:10.1039/C6RA11079G

data_7226254
_publ_section_title
;
 Synthesis, structure, and optical properties of K2.4Ga2.4M1.6Q8(M = Si,
 Ge; Q = S, Se) crystals and glasses
;
_journal_issue                   80
_journal_name_full               'RSC Adv.'
_journal_page_first              76789
_journal_paper_doi               10.1039/C6RA11079G
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'Ga2.4 Ge1.6 K2.4 Se8'
_chemical_formula_weight         1009.2
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.1208(8)
_cell_length_b                   8.1208(8)
_cell_length_c                   6.2080(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     409.40(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.728
_diffrn_reflns_theta_max         24.728
_diffrn_reflns_theta_min         3.548
_exptl_absorpt_coefficient_mu    25.170
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.093
_exptl_crystal_description       bar
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+8.8948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                106
_reflns_number_total             111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra11079g2.cif
_cod_data_source_block           3096
_cod_original_cell_volume        409.40(9)
_cod_original_formula_sum        'Ga2.40 Ge1.60 K2.40 Se8'
_cod_database_code               7226254
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.295
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              17233
_shelx_hkl_checksum              13207