Tailoring ordered structures with distorted [TeO3] and aligned [ScO6] motifs for balanced nonlinear optical properties in rare-earth tellurate crystals
Wang, Xiaoxu; Zhang, Tinghui; Zhao, Huijian; Jia, Ning; Liu, Hongjun; Ye, Ning; Hu, Zhanggui; Li, Conggang; Chemical Science  (2026) –; doi:10.1039/D5SC07486J

data_1576410
_publ_section_title
;
 Tailoring ordered structures with distorted [TeO3] and aligned [ScO6]
 motifs for balanced nonlinear optical properties in rare-earth tellurate
 crystals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07486J
_journal_year                    2026
_chemical_formula_sum            'K0.67 O4 Sc0.67 Te1.33'
_chemical_formula_weight         290.18
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.7988(3)
_cell_length_b                   5.7988(3)
_cell_length_c                   11.5416(10)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      3.53
_cell_volume                     336.10(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1535
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.307
_diffrn_reflns_theta_min         4.058
_exptl_absorpt_coefficient_mu    10.191
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.301
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Flack x determined using 139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                296
_reflns_number_total             332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07486j2.cif
_cod_data_source_block           123456_a
_cod_original_cell_volume        336.10(5)
_cod_database_code               1576410
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45748