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_1576411
_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            'O4 P0 Rb0.67 Sc0.67 Te1.33'
_chemical_formula_weight         321.09
_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
;
2025-09-19 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                   5.8371(3)
_cell_length_b                   5.8371(3)
_cell_length_c                   11.7832(13)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.46
_cell_volume                     347.69(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5804
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.458
_exptl_absorpt_coefficient_mu    16.207
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.601
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         346
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0135
_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^)+(0.0165P)^2^+0.3411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0359
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                320
_reflns_number_total             346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07486j2.cif
_cod_data_source_block           4_a
_cod_database_code               1576411
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41805