#------------------------------------------------------------------------------
#$Date: 2025-12-11 00:23:37 +0100 (Thu 11 de Dec de 2025) $
#$Revision: 304169 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576410
loop_
_publ_author_name
'Wang, Xiaoxu'
'Zhang, Tinghui'
'Zhao, Huijian'
'Jia, Ning'
'Liu, Hongjun'
'Ye, Ning'
'Hu, Zhanggui'
'Li, Conggang'
_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/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te01 Te 0.333333 0.666667 0.17381(9) 0.0110(3) Uani 1 6 d S T P . .
Te02 Te 1.000000 1.000000 0.47433(12) 0.0122(3) Uani 1 6 d S T P . .
Sc03 Sc 0.333333 0.666667 0.4983(3) 0.0101(8) Uani 1 6 d S T P . .
K004 K 0.333333 0.666667 0.8246(6) 0.0214(9) Uani 1 6 d S T P . .
O1 O 0.5043(10) 1.009(2) 0.5984(12) 0.048(3) Uani 1 2 d S T P . .
O005 O 0.6763(14) 0.8381(7) 0.3928(7) 0.022(2) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te01 O1 99.6(6) 5_454 4_674 ?
O1 Te01 O1 99.6(6) 5_454 6_654 ?
O1 Te01 O1 99.6(6) 4_674 6_654 ?
O1 Te01 K004 127.49(11) 5_454 4_664 ?
O1 Te01 K004 127.49(11) 4_674 4_664 ?
O1 Te01 K004 55.6(4) 6_654 4_664 ?
O1 Te01 K004 127.49(11) 5_454 4_674 ?
O1 Te01 K004 55.6(4) 4_674 4_674 ?
O1 Te01 K004 127.49(11) 6_654 4_674 ?
K004 Te01 K004 100.42(12) 4_664 4_674 ?
O1 Te01 K004 55.6(4) 5_454 4_564 ?
O1 Te01 K004 127.49(11) 4_674 4_564 ?
O1 Te01 K004 127.49(11) 6_654 4_564 ?
K004 Te01 K004 100.42(12) 4_664 4_564 ?
K004 Te01 K004 100.42(12) 4_674 4_564 ?
O1 Te01 K004 61.9(4) 5_454 1_554 ?
O1 Te01 K004 61.9(4) 4_674 1_554 ?
O1 Te01 K004 61.9(4) 6_654 1_554 ?
K004 Te01 K004 117.47(10) 4_664 1_554 ?
K004 Te01 K004 117.47(10) 4_674 1_554 ?
K004 Te01 K004 117.47(10) 4_564 1_554 ?
O005 Te02 O005 97.1(3) 2_765 3_675 ?
O005 Te02 O005 97.1(3) 2_765 . ?
O005 Te02 O005 97.1(3) 3_675 . ?
O005 Te02 Sc03 118.20(6) 2_765 1_665 ?
O005 Te02 Sc03 34.8(3) 3_675 1_665 ?
O005 Te02 Sc03 118.20(6) . 1_665 ?
O005 Te02 Sc03 118.20(6) 2_765 . ?
O005 Te02 Sc03 118.20(6) 3_675 . ?
O005 Te02 Sc03 34.8(3) . . ?
Sc03 Te02 Sc03 119.33(2) 1_665 . ?
O005 Te02 Sc03 34.8(3) 2_765 1_655 ?
O005 Te02 Sc03 118.20(6) 3_675 1_655 ?
O005 Te02 Sc03 118.20(6) . 1_655 ?
Sc03 Te02 Sc03 119.33(2) 1_665 1_655 ?
Sc03 Te02 Sc03 119.33(2) . 1_655 ?
O005 Te02 K004 52.10(6) 2_765 4_664 ?
O005 Te02 K004 122.6(3) 3_675 4_664 ?
O005 Te02 K004 52.10(6) . 4_664 ?
Sc03 Te02 K004 157.42(13) 1_665 4_664 ?
Sc03 Te02 K004 66.10(4) . 4_664 ?
Sc03 Te02 K004 66.11(4) 1_655 4_664 ?
O005 Te02 K004 52.10(6) 2_765 4_774 ?
O005 Te02 K004 52.10(6) 3_675 4_774 ?
O005 Te02 K004 122.6(3) . 4_774 ?
Sc03 Te02 K004 66.10(4) 1_665 4_774 ?
Sc03 Te02 K004 157.42(13) . 4_774 ?
Sc03 Te02 K004 66.11(4) 1_655 4_774 ?
K004 Te02 K004 100.63(11) 4_664 4_774 ?
O005 Te02 K004 122.6(3) 2_765 4_674 ?
O005 Te02 K004 52.10(6) 3_675 4_674 ?
O005 Te02 K004 52.10(6) . 4_674 ?
Sc03 Te02 K004 66.11(4) 1_665 4_674 ?
Sc03 Te02 K004 66.10(4) . 4_674 ?
Sc03 Te02 K004 157.42(12) 1_655 4_674 ?
K004 Te02 K004 100.63(11) 4_664 4_674 ?
K004 Te02 K004 100.63(11) 4_774 4_674 ?
O1 Sc03 O1 91.9(5) 2_665 3_565 ?
O1 Sc03 O1 91.9(5) 2_665 . ?
O1 Sc03 O1 91.9(5) 3_565 . ?
O1 Sc03 O005 89.0(3) 2_665 2_665 ?
O1 Sc03 O005 178.7(5) 3_565 2_665 ?
O1 Sc03 O005 89.0(3) . 2_665 ?
O1 Sc03 O005 89.0(3) 2_665 3_565 ?
O1 Sc03 O005 89.0(3) 3_565 3_565 ?
O1 Sc03 O005 178.7(5) . 3_565 ?
O005 Sc03 O005 90.0(3) 2_665 3_565 ?
O1 Sc03 O005 178.7(5) 2_665 . ?
O1 Sc03 O005 89.0(3) 3_565 . ?
O1 Sc03 O005 89.0(3) . . ?
O005 Sc03 O005 90.0(3) 2_665 . ?
O005 Sc03 O005 90.0(3) 3_565 . ?
O1 Sc03 Te02 68.43(14) 2_665 1_455 ?
O1 Sc03 Te02 150.8(4) 3_565 1_455 ?
O1 Sc03 Te02 68.43(14) . 1_455 ?
O005 Sc03 Te02 30.5(2) 2_665 1_455 ?
O005 Sc03 Te02 111.07(12) 3_565 1_455 ?
O005 Sc03 Te02 111.07(12) . 1_455 ?
O1 Sc03 Te02 68.43(14) 2_665 1_445 ?
O1 Sc03 Te02 68.43(14) 3_565 1_445 ?
O1 Sc03 Te02 150.8(4) . 1_445 ?
O005 Sc03 Te02 111.07(12) 2_665 1_445 ?
O005 Sc03 Te02 30.5(2) 3_565 1_445 ?
O005 Sc03 Te02 111.07(12) . 1_445 ?
Te02 Sc03 Te02 119.33(2) 1_455 1_445 ?
O1 Sc03 Te02 150.8(4) 2_665 . ?
O1 Sc03 Te02 68.43(14) 3_565 . ?
O1 Sc03 Te02 68.43(14) . . ?
O005 Sc03 Te02 111.07(12) 2_665 . ?
O005 Sc03 Te02 111.07(12) 3_565 . ?
O005 Sc03 Te02 30.5(2) . . ?
Te02 Sc03 Te02 119.33(2) 1_455 . ?
Te02 Sc03 Te02 119.33(2) 1_445 . ?
O1 Sc03 K004 56.1(4) 2_665 . ?
O1 Sc03 K004 56.1(4) 3_565 . ?
O1 Sc03 K004 56.1(4) . . ?
O005 Sc03 K004 125.3(2) 2_665 . ?
O005 Sc03 K004 125.3(2) 3_565 . ?
O005 Sc03 K004 125.3(2) . . ?
Te02 Sc03 K004 94.72(7) 1_455 . ?
Te02 Sc03 K004 94.72(7) 1_445 . ?
Te02 Sc03 K004 94.72(7) . . ?
O1 Sc03 K004 129.99(10) 2_665 4_664 ?
O1 Sc03 K004 64.8(4) 3_565 4_664 ?
O1 Sc03 K004 129.99(10) . 4_664 ?
O005 Sc03 K004 113.8(3) 2_665 4_664 ?
O005 Sc03 K004 49.70(7) 3_565 4_664 ?
O005 Sc03 K004 49.70(7) . 4_664 ?
Te02 Sc03 K004 144.37(13) 1_455 4_664 ?
Te02 Sc03 K004 61.98(4) 1_445 4_664 ?
Te02 Sc03 K004 61.98(4) . 4_664 ?
K004 Sc03 K004 120.91(9) . 4_664 ?
O1 Sc03 K004 64.8(4) 2_665 4_564 ?
O1 Sc03 K004 129.99(10) 3_565 4_564 ?
O1 Sc03 K004 129.99(10) . 4_564 ?
O005 Sc03 K004 49.70(7) 2_665 4_564 ?
O005 Sc03 K004 49.70(7) 3_565 4_564 ?
O005 Sc03 K004 113.8(3) . 4_564 ?
Te02 Sc03 K004 61.98(4) 1_455 4_564 ?
Te02 Sc03 K004 61.98(4) 1_445 4_564 ?
Te02 Sc03 K004 144.37(13) . 4_564 ?
K004 Sc03 K004 120.91(9) . 4_564 ?
K004 Sc03 K004 95.98(12) 4_664 4_564 ?
O005 K004 O005 59.5(3) 4_675 5_565 ?
O005 K004 O005 55.9(3) 4_675 6 ?
O005 K004 O005 113.39(16) 5_565 6 ?
O005 K004 O005 113.39(16) 4_675 5_455 ?
O005 K004 O005 149.6(4) 5_565 5_455 ?
O005 K004 O005 59.5(3) 6 5_455 ?
O005 K004 O005 113.39(16) 4_675 6_655 ?
O005 K004 O005 55.9(3) 5_565 6_655 ?
O005 K004 O005 149.6(4) 6 6_655 ?
O005 K004 O005 113.39(16) 5_455 6_655 ?
O005 K004 O005 149.6(4) 4_675 4_665 ?
O005 K004 O005 113.39(16) 5_565 4_665 ?
O005 K004 O005 113.39(16) 6 4_665 ?
O005 K004 O005 55.9(3) 5_455 4_665 ?
O005 K004 O005 59.5(3) 6_655 4_665 ?
O005 K004 O1 76.4(2) 4_675 . ?
O005 K004 O1 76.4(2) 5_565 . ?
O005 K004 O1 102.13(17) 6 . ?
O005 K004 O1 133.0(3) 5_455 . ?
O005 K004 O1 102.13(18) 6_655 . ?
O005 K004 O1 133.0(3) 4_665 . ?
O005 K004 O1 102.13(17) 4_675 2_665 ?
O005 K004 O1 133.0(3) 5_565 2_665 ?
O005 K004 O1 76.4(2) 6 2_665 ?
O005 K004 O1 76.4(2) 5_455 2_665 ?
O005 K004 O1 133.0(3) 6_655 2_665 ?
O005 K004 O1 102.13(18) 4_665 2_665 ?
O1 K004 O1 56.8(3) . 2_665 ?
O005 K004 O1 133.0(3) 4_675 3_565 ?
O005 K004 O1 102.13(18) 5_565 3_565 ?
O005 K004 O1 133.0(3) 6 3_565 ?
O005 K004 O1 102.13(17) 5_455 3_565 ?
O005 K004 O1 76.4(2) 6_655 3_565 ?
O005 K004 O1 76.4(2) 4_665 3_565 ?
O1 K004 O1 56.8(3) . 3_565 ?
O1 K004 O1 56.8(3) 2_665 3_565 ?
O005 K004 Sc03 105.19(19) 4_675 . ?
O005 K004 Sc03 105.19(19) 5_565 . ?
O005 K004 Sc03 105.19(19) 6 . ?
O005 K004 Sc03 105.19(19) 5_455 . ?
O005 K004 Sc03 105.19(19) 6_655 . ?
O005 K004 Sc03 105.19(19) 4_665 . ?
O1 K004 Sc03 33.33(19) . . ?
O1 K004 Sc03 33.33(19) 2_665 . ?
O1 K004 Sc03 33.33(19) 3_565 . ?
O005 K004 Te02 29.56(15) 4_675 4_675 ?
O005 K004 Te02 83.92(16) 5_565 4_675 ?
O005 K004 Te02 29.56(15) 6 4_675 ?
O005 K004 Te02 83.92(16) 5_455 4_675 ?
O005 K004 Te02 128.0(2) 6_655 4_675 ?
O005 K004 Te02 128.0(2) 4_665 4_675 ?
O1 K004 Te02 98.00(12) . 4_675 ?
O1 K004 Te02 98.00(12) 2_665 4_675 ?
O1 K004 Te02 150.6(2) 3_565 4_675 ?
Sc03 K004 Te02 117.30(9) . 4_675 ?
O005 K004 Te02 83.92(16) 4_675 4_775 ?
O005 K004 Te02 29.56(14) 5_565 4_775 ?
O005 K004 Te02 128.0(2) 6 4_775 ?
O005 K004 Te02 128.0(2) 5_455 4_775 ?
O005 K004 Te02 29.56(14) 6_655 4_775 ?
O005 K004 Te02 83.92(16) 4_665 4_775 ?
O1 K004 Te02 98.00(12) . 4_775 ?
O1 K004 Te02 150.6(2) 2_665 4_775 ?
O1 K004 Te02 98.00(12) 3_565 4_775 ?
Sc03 K004 Te02 117.30(9) . 4_775 ?
Te02 K004 Te02 100.63(11) 4_675 4_775 ?
Te01 O1 Sc03 174.2(8) 4_675 . ?
Te01 O1 K004 95.2(5) 4_675 . ?
Sc03 O1 K004 90.6(4) . . ?
Te02 O005 Sc03 114.7(4) . . ?
Te02 O005 K004 98.34(16) . 4_664 ?
Sc03 O005 K004 97.94(16) . 4_664 ?
Te02 O005 K004 98.34(16) . 4_674 ?
Sc03 O005 K004 97.94(16) . 4_674 ?
K004 O005 K004 149.6(4) 4_664 4_674 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te01 O1 1.849(10) 5_454 ?
Te01 O1 1.849(10) 4_674 ?
Te01 O1 1.849(10) 6_654 ?
Te01 K004 3.773(3) 4_664 ?
Te01 K004 3.773(3) 4_674 ?
Te01 K004 3.773(3) 4_564 ?
Te01 K004 4.030(7) 1_554 ?
Te02 O005 1.878(7) 2_765 ?
Te02 O005 1.878(8) 3_675 ?
Te02 O005 1.878(8) . ?
Te02 Sc03 3.3593(4) 1_665 ?
Te02 Sc03 3.3593(4) . ?
Te02 Sc03 3.3594(4) 1_655 ?
Te02 K004 3.768(3) 4_664 ?
Te02 K004 3.768(3) 4_774 ?
Te02 K004 3.768(3) 4_674 ?
Sc03 O1 2.070(10) 2_665 ?
Sc03 O1 2.070(10) 3_565 ?
Sc03 O1 2.070(10) . ?
Sc03 O005 2.109(8) 2_665 ?
Sc03 O005 2.109(8) 3_565 ?
Sc03 O005 2.109(8) . ?
Sc03 K004 3.766(7) . ?
Sc03 K004 3.902(4) 4_664 ?
Sc03 K004 3.902(4) 4_564 ?
K004 O005 3.005(3) 4_675 ?
K004 O005 3.005(3) 5_565 ?
K004 O005 3.005(3) 6 ?
K004 O005 3.005(3) 5_455 ?
K004 O005 3.005(3) 6_655 ?
K004 O005 3.005(3) 4_665 ?
K004 O1 3.125(15) . ?
K004 O1 3.125(15) 2_665 ?
K004 O1 3.125(15) 3_565 ?
