# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20221201
_database_code_depnum_ccdc_archive 'CCDC 2258484'
loop_
_audit_author_name
_audit_author_address
'Yuankai Hao'
;shandong university
China
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            Tb3Ga0.1Sc1.9Al3O12
_chemical_formula_iupac          ?
_chemical_formula_weight         842.10

_chemical_melting_point          ?

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   12.3462(2)
_cell_length_b                   12.3462(2)
_cell_length_c                   12.3462(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1881.91(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6109
_cell_measurement_theta_min      4.0430
_cell_measurement_theta_max      32.9977
_cell_measurement_temperature    302.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    5.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984

_exptl_absorpt_coefficient_mu    24.188
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_T_max  0.45

_exptl_special_details           
;
;

_diffrn_ambient_temperature      302.(2)

_diffrn_source                   'Incoatec ims 3.0'
_diffrn_source_type              microfocus

_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            11152
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_full        30.45
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             242
_reflns_number_gt                223
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0497
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_restrained_S_all      1.261
_refine_ls_number_reflns         242
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+11.0911P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00324(17)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 1.125 0.5 0.75 0.00657(19) Uani d T P S 1 . .
Sc Sc1 1.0 0.5 0.5 0.0082(4) Uani d T P S 0.95 . .
Al Al1 0.875 0.5 0.75 0.0026(5) Uani d T P S 1 . .
Ga Ga1 1.0 0.5 0.5 0.0082(4) Uani d T P S 0.05 . .
O O1 0.9684(2) 0.4447(2) 0.6555(2) 0.0074(5) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O1 43_655 2.359(3) ?
Tb1 O1 18_745 2.359(3) ?
Tb1 O1 28_456 2.359(3) ?
Tb1 O1 . 2.359(3) ?
Tb1 O1 24_656 2.465(3) ?
Tb1 O1 29_545 2.465(3) ?
Tb1 O1 6_566 2.465(3) ?
Tb1 O1 47_644 2.465(3) ?
Tb1 Al1 . 3.08655(6) ?
Tb1 Al1 50_657 3.08655(5) ?
Tb1 Sc1 39_564 3.45087(5) ?
Tb1 Sc1 . 3.45087(5) ?
Sc1 O1 54_755 2.074(3) ?
Sc1 O1 6_566 2.074(3) ?
Sc1 O1 60_657 2.074(3) ?
Sc1 O1 12_664 2.074(3) ?
Sc1 O1 49_766 2.074(3) ?
Sc1 O1 . 2.074(3) ?
Al1 O1 28_456 1.776(3) ?
Al1 O1 . 1.776(3) ?
Al1 O1 68_757 1.776(3) ?
Al1 O1 89_765 1.776(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Tb1 O1 43_655 18_745 69.90(14) ?
O1 Tb1 O1 43_655 28_456 112.69(14) ?
O1 Tb1 O1 18_745 28_456 163.30(14) ?
O1 Tb1 O1 43_655 . 163.30(14) ?
O1 Tb1 O1 18_745 . 112.69(14) ?
O1 Tb1 O1 28_456 . 69.90(14) ?
O1 Tb1 O1 43_655 24_656 124.18(6) ?
O1 Tb1 O1 18_745 24_656 71.86(14) ?
O1 Tb1 O1 28_456 24_656 94.51(8) ?
O1 Tb1 O1 . 24_656 70.80(11) ?
O1 Tb1 O1 43_655 29_545 70.80(11) ?
O1 Tb1 O1 18_745 29_545 94.51(8) ?
O1 Tb1 O1 28_456 29_545 71.86(14) ?
O1 Tb1 O1 . 29_545 124.18(6) ?
O1 Tb1 O1 24_656 29_545 73.39(13) ?
O1 Tb1 O1 43_655 6_566 94.51(8) ?
O1 Tb1 O1 18_745 6_566 70.80(11) ?
O1 Tb1 O1 28_456 6_566 124.18(6) ?
O1 Tb1 O1 . 6_566 71.86(14) ?
O1 Tb1 O1 24_656 6_566 109.42(13) ?
O1 Tb1 O1 29_545 6_566 162.43(13) ?
O1 Tb1 O1 43_655 47_644 71.86(14) ?
O1 Tb1 O1 18_745 47_644 124.18(6) ?
O1 Tb1 O1 28_456 47_644 70.80(11) ?
O1 Tb1 O1 . 47_644 94.51(8) ?
O1 Tb1 O1 24_656 47_644 162.43(13) ?
O1 Tb1 O1 29_545 47_644 109.42(13) ?
O1 Tb1 O1 6_566 47_644 73.39(13) ?
O1 Tb1 Al1 43_655 . 145.05(7) ?
O1 Tb1 Al1 18_745 . 145.05(7) ?
O1 Tb1 Al1 28_456 . 34.95(7) ?
O1 Tb1 Al1 . . 34.95(7) ?
O1 Tb1 Al1 24_656 . 81.22(7) ?
O1 Tb1 Al1 29_545 . 98.78(7) ?
O1 Tb1 Al1 6_566 . 98.78(7) ?
O1 Tb1 Al1 47_644 . 81.22(7) ?
O1 Tb1 Al1 43_655 50_657 34.95(7) ?
O1 Tb1 Al1 18_745 50_657 34.95(7) ?
O1 Tb1 Al1 28_456 50_657 145.05(7) ?
O1 Tb1 Al1 . 50_657 145.05(7) ?
O1 Tb1 Al1 24_656 50_657 98.78(7) ?
O1 Tb1 Al1 29_545 50_657 81.22(7) ?
O1 Tb1 Al1 6_566 50_657 81.22(7) ?
O1 Tb1 Al1 47_644 50_657 98.78(7) ?
Al1 Tb1 Al1 . 50_657 180.0 ?
O1 Tb1 Sc1 43_655 39_564 36.01(7) ?
O1 Tb1 Sc1 18_745 39_564 94.35(7) ?
O1 Tb1 Sc1 28_456 39_564 96.19(7) ?
O1 Tb1 Sc1 . 39_564 128.70(7) ?
O1 Tb1 Sc1 24_656 39_564 160.19(7) ?
O1 Tb1 Sc1 29_545 39_564 94.21(6) ?
O1 Tb1 Sc1 6_566 39_564 77.87(7) ?
O1 Tb1 Sc1 47_644 39_564 36.47(7) ?
Al1 Tb1 Sc1 . 39_564 116.6 ?
Al1 Tb1 Sc1 50_657 39_564 63.4 ?
O1 Tb1 Sc1 43_655 . 128.70(7) ?
O1 Tb1 Sc1 18_745 . 96.19(7) ?
O1 Tb1 Sc1 28_456 . 94.35(7) ?
O1 Tb1 Sc1 . . 36.01(7) ?
O1 Tb1 Sc1 24_656 . 94.21(6) ?
O1 Tb1 Sc1 29_545 . 160.19(7) ?
O1 Tb1 Sc1 6_566 . 36.47(7) ?
O1 Tb1 Sc1 47_644 . 77.87(7) ?
Al1 Tb1 Sc1 . . 63.4 ?
Al1 Tb1 Sc1 50_657 . 116.6 ?
Sc1 Tb1 Sc1 39_564 . 101.5 ?
O1 Sc1 O1 54_755 6_566 180.0 ?
O1 Sc1 O1 54_755 60_657 86.09(11) ?
O1 Sc1 O1 6_566 60_657 93.91(11) ?
O1 Sc1 O1 54_755 12_664 93.91(11) ?
O1 Sc1 O1 6_566 12_664 86.09(11) ?
O1 Sc1 O1 60_657 12_664 180.0 ?
O1 Sc1 O1 54_755 49_766 86.09(11) ?
O1 Sc1 O1 6_566 49_766 93.91(11) ?
O1 Sc1 O1 60_657 49_766 86.09(11) ?
O1 Sc1 O1 12_664 49_766 93.91(11) ?
O1 Sc1 O1 54_755 . 93.91(11) ?
O1 Sc1 O1 6_566 . 86.09(11) ?
O1 Sc1 O1 60_657 . 93.91(11) ?
O1 Sc1 O1 12_664 . 86.09(11) ?
O1 Sc1 O1 49_766 . 180.00(15) ?
O1 Sc1 Tb1 54_755 49_766 44.92(8) ?
O1 Sc1 Tb1 6_566 49_766 135.08(8) ?
O1 Sc1 Tb1 60_657 49_766 91.22(7) ?
O1 Sc1 Tb1 12_664 49_766 88.78(7) ?
O1 Sc1 Tb1 49_766 49_766 41.97(8) ?
O1 Sc1 Tb1 . 49_766 138.03(8) ?
O1 Sc1 Tb1 54_755 . 135.08(8) ?
O1 Sc1 Tb1 6_566 . 44.92(8) ?
O1 Sc1 Tb1 60_657 . 88.78(7) ?
O1 Sc1 Tb1 12_664 . 91.22(7) ?
O1 Sc1 Tb1 49_766 . 138.03(8) ?
O1 Sc1 Tb1 . . 41.97(8) ?
Tb1 Sc1 Tb1 49_766 . 180.0 ?
O1 Sc1 Tb1 54_755 6_566 138.03(8) ?
O1 Sc1 Tb1 6_566 6_566 41.97(8) ?
O1 Sc1 Tb1 60_657 6_566 135.08(8) ?
O1 Sc1 Tb1 12_664 6_566 44.92(8) ?
O1 Sc1 Tb1 49_766 6_566 88.78(7) ?
O1 Sc1 Tb1 . 6_566 91.22(7) ?
Tb1 Sc1 Tb1 49_766 6_566 113.6 ?
Tb1 Sc1 Tb1 . 6_566 66.4 ?
O1 Sc1 Tb1 54_755 54_755 41.97(8) ?
O1 Sc1 Tb1 6_566 54_755 138.03(8) ?
O1 Sc1 Tb1 60_657 54_755 44.92(8) ?
O1 Sc1 Tb1 12_664 54_755 135.08(8) ?
O1 Sc1 Tb1 49_766 54_755 91.22(7) ?
O1 Sc1 Tb1 . 54_755 88.78(7) ?
Tb1 Sc1 Tb1 49_766 54_755 66.4 ?
Tb1 Sc1 Tb1 . 54_755 113.6 ?
Tb1 Sc1 Tb1 6_566 54_755 180.0 ?
O1 Sc1 Tb1 54_755 81_666 91.22(7) ?
O1 Sc1 Tb1 6_566 81_666 88.78(7) ?
O1 Sc1 Tb1 60_657 81_666 41.97(8) ?
O1 Sc1 Tb1 12_664 81_666 138.03(8) ?
O1 Sc1 Tb1 49_766 81_666 44.92(8) ?
O1 Sc1 Tb1 . 81_666 135.08(8) ?
Tb1 Sc1 Tb1 49_766 81_666 66.4220(10) ?
Tb1 Sc1 Tb1 . 81_666 113.6 ?
Tb1 Sc1 Tb1 6_566 81_666 113.6 ?
Tb1 Sc1 Tb1 54_755 81_666 66.4 ?
O1 Sc1 Tb1 54_755 33_544 88.78(7) ?
O1 Sc1 Tb1 6_566 33_544 91.22(7) ?
O1 Sc1 Tb1 60_657 33_544 138.03(8) ?
O1 Sc1 Tb1 12_664 33_544 41.97(8) ?
O1 Sc1 Tb1 49_766 33_544 135.08(8) ?
O1 Sc1 Tb1 . 33_544 44.92(8) ?
Tb1 Sc1 Tb1 49_766 33_544 113.6 ?
Tb1 Sc1 Tb1 . 33_544 66.4 ?
Tb1 Sc1 Tb1 6_566 33_544 66.4 ?
Tb1 Sc1 Tb1 54_755 33_544 113.6 ?
Tb1 Sc1 Tb1 81_666 33_544 180.0 ?
O1 Al1 O1 28_456 . 99.09(18) ?
O1 Al1 O1 28_456 68_757 114.90(10) ?
O1 Al1 O1 . 68_757 114.90(10) ?
O1 Al1 O1 28_456 89_765 114.90(10) ?
O1 Al1 O1 . 89_765 114.90(10) ?
O1 Al1 O1 68_757 89_765 99.09(18) ?
O1 Al1 Tb1 28_456 50_557 130.46(9) ?
O1 Al1 Tb1 . 50_557 130.45(9) ?
O1 Al1 Tb1 68_757 50_557 49.54(9) ?
O1 Al1 Tb1 89_765 50_557 49.54(9) ?
O1 Al1 Tb1 28_456 . 49.54(9) ?
O1 Al1 Tb1 . . 49.55(9) ?
O1 Al1 Tb1 68_757 . 130.45(9) ?
O1 Al1 Tb1 89_765 . 130.45(9) ?
Tb1 Al1 Tb1 50_557 . 180.0 ?
Al1 O1 Sc1 . . 127.13(15) ?
Al1 O1 Tb1 . . 95.50(12) ?
Sc1 O1 Tb1 . . 102.02(12) ?
Al1 O1 Tb1 . 33_544 125.30(14) ?
Sc1 O1 Tb1 . 33_544 98.61(11) ?
Tb1 O1 Tb1 . 33_544 103.16(10) ?



_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_preparation       'Magnetic properties'
