# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_LS260_2_LS260_2_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2032321'
loop_
_audit_author_name
_audit_author_address
'Gunter Heymann'
;Institute of General, Inorganic, and Theoretical Chemistry
Austria
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT111_LS260_2_LS260_2_0m_b 
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit
RESPONSE: Addsym detects a pseudo centre of symmetry. The crystal structure of Co3TeO6 is related to that of corundum (R-3c) but the oxygen atoms are only approximately hexagonally close-packed. Co and Te occupy 3a site symmetry in an ordered fashion replacing Al in corundum structure. The oxygen atoms in Co3TeO6 occupy general positions (9b). Therefore, the given space group R3 is correct.given  
;
_vrf_PLAT112_LS260_2_LS260_2_0m_b 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit
RESPONSE: Addsym detects a pseudo centre of symmetry. The crystal structure of Co3TeO6 is related to that of corundum (R-3c) but the oxygen atoms are only approximately hexagonally close-packed. Co and Te occupy 3a site symmetry in an ordered fashion replacing Al in corundum structure. The oxygen atoms in Co3TeO6 occupy general positions (9b). Therefore, the given space group R3 is correct.
;
_vrf_PLAT112_LS260_2_LS260_2_0m_b_2 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit
RESPONSE: Addsym detects a pseudo centre of symmetry. The crystal structure of Co3TeO6 is related to that of corundum (R-3c) but the oxygen atoms are only approximately hexagonally close-packed. Co and Te occupy 3a site symmetry in an ordered fashion replacing Al in corundum structure. The oxygen atoms in Co3TeO6 occupy general positions (9b). Therefore, the given space group R3 is correct.
;
_vrf_PLAT112_LS260_2_LS260_2_0m_b_3 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit
RESPONSE: Addsym detects a pseudo centre of symmetry. The crystal structure of Co3TeO6 is related to that of corundum (R-3c) but the oxygen atoms are only approximately hexagonally close-packed. Co and Te occupy 3a site symmetry in an ordered fashion replacing Al in corundum structure. The oxygen atoms in Co3TeO6 occupy general positions (9b). Therefore, the given space group R3 is correct.
;
_vrf_PLAT113_LS260_2_LS260_2_0m_b 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       R-3c Check
RESPONSE: Addsym detects a pseudo centre of symmetry. The crystal structure of Co3TeO6 is related to that of corundum (R-3c) but the oxygen atoms are only approximately hexagonally close-packed. Co and Te occupy 3a site symmetry in an ordered fashion replacing Al in corundum structure. The oxygen atoms in Co3TeO6 occupy general positions (9b). Therefore, the given space group R3 is correct.
;
_vrf_PLAT975_LS260_2_LS260_2_0m_b 
;
PROBLEM: Check Calcd Resid. Dens.  0.48A   From O001            0.43 eA-3
RESPONSE: No hydrogen atom can be refined at this position. Co3TeO6 is the correct composition.
;
# Added during the CSD deposition process: Wednesday 16 September 2020 09:44 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'cobalt tellurate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co3 O6 Te'
_chemical_formula_weight         400.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   5.1937(6)
_cell_length_b                   5.1937(6)
_cell_length_c                   13.8237(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     322.93(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3313
_cell_measurement_theta_min      8.846
_cell_measurement_theta_max      75.470

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    6.177
_exptl_crystal_F_000             543
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    18.009
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   'Bruker DIFABS-2014/5)'

_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            3596
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.423
_diffrn_reflns_theta_max         37.735
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             773
_reflns_number_gt                773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

#=========================================================================

# 4. Refinement Data

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.7142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 385 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         773
_refine_ls_number_parameters     32
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0374
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#=========================================================================

# 5. Atomic Coordinates and Displacement Parameters 

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 0.000000 0.000000 0.00015(5) 0.00455(10) Uani 1 3 d S T P . .
Co01 Co 0.000000 0.000000 0.20819(6) 0.00690(16) Uani 1 3 d S T P . .
Co02 Co 0.000000 0.000000 0.48924(12) 0.0076(4) Uani 1 3 d S T P . .
Co03 Co 0.000000 0.000000 0.70046(7) 0.00757(19) Uani 1 3 d S T P . .
O001 O 0.2875(8) 0.2955(8) 0.0898(2) 0.0075(5) Uani 1 1 d . . . . .
O002 O 0.3662(8) 0.0004(7) 0.26346(19) 0.0073(5) Uani 1 1 d . . . . .


#=========================================================================

# 6. Molecular Geometry 
_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te01 O002 1.914(3) 9_554 ?
Te01 O002 1.914(3) 7_444 ?
Te01 O002 1.914(3) 8_544 ?
Te01 O001 1.957(3) . ?
Te01 O001 1.957(3) 3 ?
Te01 O001 1.957(3) 2 ?
Te01 Co01 2.8760(13) . ?
Te01 Co03 3.0344(4) 4_554 ?
Te01 Co03 3.0344(4) 4_444 ?
Te01 Co03 3.0345(4) 4_454 ?
Co01 O002 2.049(3) 2 ?
Co01 O002 2.049(3) 3 ?
Co01 O002 2.049(3) . ?
Co01 O001 2.230(3) . ?
Co01 O001 2.230(3) 3 ?
Co01 O001 2.230(3) 2 ?
Co02 O001 2.037(3) 4_445 ?
Co02 O001 2.037(4) 5 ?
Co02 O001 2.037(3) 6_455 ?
Co02 O002 2.224(3) 4_455 ?
Co02 O002 2.224(3) 6 ?
Co02 O002 2.224(3) 5_445 ?
Co02 Co03 2.9198(16) . ?
Co03 O001 2.032(4) 7_445 ?
Co03 O001 2.032(4) 9 ?
Co03 O001 2.032(4) 8_545 ?
Co03 O002 2.189(3) 5_445 ?
Co03 O002 2.189(3) 6 ?
Co03 O002 2.189(3) 4_455 ?

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
O002 Te01 O002 96.69(11) 9_554 7_444 ?
O002 Te01 O002 96.69(11) 9_554 8_544 ?
O002 Te01 O002 96.68(11) 7_444 8_544 ?
O002 Te01 O001 91.42(15) 9_554 . ?
O002 Te01 O001 170.57(13) 7_444 . ?
O002 Te01 O001 87.11(14) 8_544 . ?
O002 Te01 O001 170.57(13) 9_554 3 ?
O002 Te01 O001 87.11(14) 7_444 3 ?
O002 Te01 O001 91.42(15) 8_544 3 ?
O001 Te01 O001 84.16(14) . 3 ?
O002 Te01 O001 87.11(14) 9_554 2 ?
O002 Te01 O001 91.42(15) 7_444 2 ?
O002 Te01 O001 170.57(13) 8_544 2 ?
O001 Te01 O001 84.16(14) . 2 ?
O001 Te01 O001 84.16(14) 3 2 ?
O002 Te01 Co01 120.38(9) 9_554 . ?
O002 Te01 Co01 120.38(9) 7_444 . ?
O002 Te01 Co01 120.38(9) 8_544 . ?
O001 Te01 Co01 50.70(10) . . ?
O001 Te01 Co01 50.70(10) 3 . ?
O001 Te01 Co01 50.70(10) 2 . ?
O002 Te01 Co03 98.80(11) 9_554 4_554 ?
O002 Te01 Co03 140.82(11) 7_444 4_554 ?
O002 Te01 Co03 45.92(8) 8_544 4_554 ?
O001 Te01 Co03 41.40(10) . 4_554 ?
O001 Te01 Co03 83.38(10) 3 4_554 ?
O001 Te01 Co03 125.03(9) 2 4_554 ?
Co01 Te01 Co03 81.18(2) . 4_554 ?
O002 Te01 Co03 140.82(11) 9_554 4_444 ?
O002 Te01 Co03 45.92(8) 7_444 4_444 ?
O002 Te01 Co03 98.80(11) 8_544 4_444 ?
O001 Te01 Co03 125.03(9) . 4_444 ?
O001 Te01 Co03 41.40(10) 3 4_444 ?
O001 Te01 Co03 83.38(10) 2 4_444 ?
Co01 Te01 Co03 81.18(2) . 4_444 ?
Co03 Te01 Co03 117.694(13) 4_554 4_444 ?
O002 Te01 Co03 45.92(8) 9_554 4_454 ?
O002 Te01 Co03 98.81(11) 7_444 4_454 ?
O002 Te01 Co03 140.82(11) 8_544 4_454 ?
O001 Te01 Co03 83.38(10) . 4_454 ?
O001 Te01 Co03 125.03(9) 3 4_454 ?
O001 Te01 Co03 41.40(10) 2 4_454 ?
Co01 Te01 Co03 81.18(2) . 4_454 ?
Co03 Te01 Co03 117.693(13) 4_554 4_454 ?
Co03 Te01 Co03 117.693(13) 4_444 4_454 ?
O002 Co01 O002 106.95(9) 2 3 ?
O002 Co01 O002 106.94(9) 2 . ?
O002 Co01 O002 106.94(9) 3 . ?
O002 Co01 O001 86.91(9) 2 . ?
O002 Co01 O001 154.65(13) 3 . ?
O002 Co01 O001 88.35(14) . . ?
O002 Co01 O001 154.65(13) 2 3 ?
O002 Co01 O001 88.34(14) 3 3 ?
O002 Co01 O001 86.92(9) . 3 ?
O001 Co01 O001 72.06(14) . 3 ?
O002 Co01 O001 88.34(14) 2 2 ?
O002 Co01 O001 86.92(9) 3 2 ?
O002 Co01 O001 154.65(13) . 2 ?
O001 Co01 O001 72.06(14) . 2 ?
O001 Co01 O001 72.06(14) 3 2 ?
O002 Co01 Te01 111.89(9) 2 . ?
O002 Co01 Te01 111.89(9) 3 . ?
O002 Co01 Te01 111.89(9) . . ?
O001 Co01 Te01 42.78(9) . . ?
O001 Co01 Te01 42.78(9) 3 . ?
O001 Co01 Te01 42.78(9) 2 . ?
O001 Co02 O001 101.43(11) 4_445 5 ?
O001 Co02 O001 101.43(11) 4_445 6_455 ?
O001 Co02 O001 101.43(11) 5 6_455 ?
O001 Co02 O002 164.67(13) 4_445 4_455 ?
O001 Co02 O002 88.93(14) 5 4_455 ?
O001 Co02 O002 87.35(15) 6_455 4_455 ?
O001 Co02 O002 88.93(14) 4_445 6 ?
O001 Co02 O002 87.35(15) 5 6 ?
O001 Co02 O002 164.66(13) 6_455 6 ?
O002 Co02 O002 80.20(11) 4_455 6 ?
O001 Co02 O002 87.35(15) 4_445 5_445 ?
O001 Co02 O002 164.67(13) 5 5_445 ?
O001 Co02 O002 88.93(14) 6_455 5_445 ?
O002 Co02 O002 80.20(11) 4_455 5_445 ?
O002 Co02 O002 80.20(11) 6 5_445 ?
O001 Co02 Co03 116.65(9) 4_445 . ?
O001 Co02 Co03 116.65(9) 5 . ?
O001 Co02 Co03 116.65(9) 6_455 . ?
O002 Co02 Co03 48.05(7) 4_455 . ?
O002 Co02 Co03 48.05(7) 6 . ?
O002 Co02 Co03 48.05(7) 5_445 . ?
O001 Co03 O001 106.39(9) 7_445 9 ?
O001 Co03 O001 106.39(9) 7_445 8_545 ?
O001 Co03 O001 106.39(9) 9 8_545 ?
O001 Co03 O002 78.30(8) 7_445 5_445 ?
O001 Co03 O002 159.55(14) 9 5_445 ?
O001 Co03 O002 90.82(13) 8_545 5_445 ?
O001 Co03 O002 159.55(14) 7_445 6 ?
O001 Co03 O002 90.81(13) 9 6 ?
O001 Co03 O002 78.30(8) 8_545 6 ?
O002 Co03 O002 81.78(12) 5_445 6 ?
O001 Co03 O002 90.82(13) 7_445 4_455 ?
O001 Co03 O002 78.30(8) 9 4_455 ?
O001 Co03 O002 159.55(13) 8_545 4_455 ?
O002 Co03 O002 81.78(12) 5_445 4_455 ?
O002 Co03 O002 81.78(13) 6 4_455 ?
O001 Co03 Co02 112.40(8) 7_445 . ?
O001 Co03 Co02 112.40(9) 9 . ?
O001 Co03 Co02 112.40(8) 8_545 . ?
O002 Co03 Co02 49.10(8) 5_445 . ?
O002 Co03 Co02 49.10(8) 6 . ?
O002 Co03 Co02 49.10(8) 4_455 . ?
O001 Co03 Te01 39.56(10) 7_445 7_445 ?
O001 Co03 Te01 143.61(9) 9 7_445 ?
O001 Co03 Te01 98.12(10) 8_545 7_445 ?
O002 Co03 Te01 38.92(8) 5_445 7_445 ?
O002 Co03 Te01 120.70(10) 6 7_445 ?
O002 Co03 Te01 88.08(10) 4_455 7_445 ?
Co02 Co03 Te01 81.18(2) . 7_445 ?
O001 Co03 Te01 98.12(10) 7_445 7 ?
O001 Co03 Te01 39.56(10) 9 7 ?
O001 Co03 Te01 143.61(10) 8_545 7 ?
O002 Co03 Te01 120.70(10) 5_445 7 ?
O002 Co03 Te01 88.07(10) 6 7 ?
O002 Co03 Te01 38.92(8) 4_455 7 ?
Co02 Co03 Te01 81.18(2) . 7 ?
Te01 Co03 Te01 117.695(13) 7_445 7 ?
O001 Co03 Te01 143.61(10) 7_445 7_545 ?
O001 Co03 Te01 98.11(10) 9 7_545 ?
O001 Co03 Te01 39.56(10) 8_545 7_545 ?
O002 Co03 Te01 88.07(9) 5_445 7_545 ?
O002 Co03 Te01 38.92(8) 6 7_545 ?
O002 Co03 Te01 120.70(10) 4_455 7_545 ?
Co02 Co03 Te01 81.18(2) . 7_545 ?
Te01 Co03 Te01 117.694(13) 7_445 7_545 ?
Te01 Co03 Te01 117.694(13) 7 7_545 ?
Te01 O001 Co03 99.04(14) . 4_554 ?
Te01 O001 Co02 135.12(18) . 7_554 ?
Co03 O001 Co02 115.50(18) 4_554 7_554 ?
Te01 O001 Co01 86.52(14) . . ?
Co03 O001 Co01 129.00(15) 4_554 . ?
Co02 O001 Co01 92.48(13) 7_554 . ?
Te01 O002 Co01 121.76(17) 4 . ?
Te01 O002 Co03 95.16(12) 4 7_544 ?
Co01 O002 Co03 122.59(16) . 7_544 ?
Te01 O002 Co02 138.79(19) 4 7_544 ?
Co01 O002 Co02 92.32(12) . 7_544 ?
Co03 O002 Co02 82.85(11) 7_544 7_544 ?


_refine_diff_density_max         0.944
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.170



####################################################################
#                         END of CIF
#################################################################### 
_exptl_crystal_preparation       'Magnetic properties'
