Breaking through the “3.0 eV wall” of energy band gap in mid-infrared nonlinear optical rare earth chalcogenides by charge-transfer engineering
Mei, Dajiang; Cao, Wangzhu; Wang, Naizheng; Jiang, Xingxing; Zhao, Jun; Wang, Weikang; Dang, Junhui; Zhang, Shiyan; Wu, Yuandong; Rao, Pinhua; Lin, Zheshuai; Materials Horizons 8 (2021) 2330–2334; doi:10.1039/D1MH00562F

data_1563693
_publ_section_title
;
 Breaking through the &#x201C;3.0 eV wall&#x201D; of energy band gap in
 mid-infrared nonlinear optical rare earth chalcogenides by
 charge-transfer engineering
;
_journal_issue                   8
_journal_name_full               'Materials Horizons'
_journal_page_first              2330
_journal_page_last               2334
_journal_paper_doi               10.1039/D1MH00562F
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'Ge K S4 Y'
_chemical_formula_sum            'Ge K S4 Y'
_chemical_formula_weight         328.84
_chemical_name_systematic        KYGeS4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_primary     dual
_audit_block_doi                 10.25505/fiz.icsd.cc25mkgv
_audit_creation_date             2020-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.428(6)
_cell_length_b                   6.641(6)
_cell_length_c                   8.612(8)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.49
_cell_volume                     349.5(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    14.226
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.125
_exptl_crystal_description       lump
_exptl_crystal_F_000             308
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.308(9)
_refine_ls_extinction_coef       0.0104(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         969
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0152
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0341
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                956
_reflns_number_total             969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh00562f2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 1563693.cif.'
_cod_database_code               1563693
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.692(9)
 0.308(9)
;
_shelx_res_checksum              82072
_olex2_submission_special_instructions 'No special instructions were received'