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_7226255
_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 K2.4 Se8 Si1.6'
_chemical_formula_weight         932.31
_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                   8.1999(4)
_cell_length_b                   8.1999(4)
_cell_length_c                   6.1460(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     413.25(6)
_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  0.0743
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            341
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.631
_diffrn_reflns_theta_max         24.631
_diffrn_reflns_theta_min         3.514
_exptl_absorpt_coefficient_mu    22.199
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.746
_exptl_crystal_description       bar
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_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      1.145
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0779P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                102
_reflns_number_total             111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra11079g2.cif
_cod_data_source_block           121213a
_cod_original_formula_sum        'Ga2.40 K2.40 Se8 Si1.60'
_cod_database_code               7226255
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              76307
_shelx_hkl_checksum              80537