# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CoTeO4
_database_code_depnum_ccdc_archive 'CCDC 2265144'
loop_
_audit_author_name
_audit_author_address
'Matthias Weil'
;TU Wien
Austria
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co O4 Te'
_chemical_formula_weight         250.53

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5635(12)
_cell_length_b                   4.6675(10)
_cell_length_c                   5.5424(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.321(6)
_cell_angle_gamma                90
_cell_volume                     133.14(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5300
_cell_measurement_theta_min      3.960
_cell_measurement_theta_max      46.631

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.249
_exptl_crystal_F_000             222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    16.975
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_process_details   'TWINABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1295
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.959
_diffrn_reflns_theta_max         46.783
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1243
_reflns_number_gt                1073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX-2 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+0.1096P] 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-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.061(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1243
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.000000 0.000000 0.000000 0.00477(4) Uani 1 2 d S . P . .
Te1 Te 0.500000 0.000000 0.500000 0.00322(4) Uani 1 2 d S . P . .
O1 O 0.3560(2) 0.2219(2) 0.1757(2) 0.00701(15) Uani 1 1 d . . . . .
O2 O 0.8238(2) 0.3225(2) 0.1340(2) 0.00708(14) Uani 1 1 d . . . . .


_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
Co1 O2 2.0619(11) 4_465 ?
Co1 O2 2.0619(11) 2_645 ?
Co1 O2 2.0812(11) 3_655 ?
Co1 O2 2.0812(11) 1_455 ?
Co1 O1 2.1163(11) . ?
Co1 O1 2.1163(11) 3 ?
Co1 Te1 3.0923(5) . ?
Co1 Te1 3.0923(5) 1_454 ?
Te1 O2 1.8619(11) 4_566 ?
Te1 O2 1.8619(11) 2_645 ?
Te1 O1 1.9625(10) 3_656 ?
Te1 O1 1.9625(10) . ?
Te1 O1 1.9667(10) 4_566 ?
Te1 O1 1.9667(10) 2_645 ?

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
O2 Co1 O2 180.00(8) 4_465 2_645 ?
O2 Co1 O2 92.98(3) 4_465 3_655 ?
O2 Co1 O2 87.02(3) 2_645 3_655 ?
O2 Co1 O2 87.02(3) 4_465 1_455 ?
O2 Co1 O2 92.98(3) 2_645 1_455 ?
O2 Co1 O2 180.00(7) 3_655 1_455 ?
O2 Co1 O1 105.56(4) 4_465 . ?
O2 Co1 O1 74.44(4) 2_645 . ?
O2 Co1 O1 91.88(4) 3_655 . ?
O2 Co1 O1 88.12(4) 1_455 . ?
O2 Co1 O1 74.44(4) 4_465 3 ?
O2 Co1 O1 105.56(4) 2_645 3 ?
O2 Co1 O1 88.12(4) 3_655 3 ?
O2 Co1 O1 91.88(4) 1_455 3 ?
O1 Co1 O1 180.0 . 3 ?
O2 Co1 Te1 144.23(3) 4_465 . ?
O2 Co1 Te1 35.77(3) 2_645 . ?
O2 Co1 Te1 86.24(3) 3_655 . ?
O2 Co1 Te1 93.76(3) 1_455 . ?
O1 Co1 Te1 38.87(3) . . ?
O1 Co1 Te1 141.13(3) 3 . ?
O2 Co1 Te1 35.77(3) 4_465 1_454 ?
O2 Co1 Te1 144.23(3) 2_645 1_454 ?
O2 Co1 Te1 93.76(3) 3_655 1_454 ?
O2 Co1 Te1 86.24(3) 1_455 1_454 ?
O1 Co1 Te1 141.13(3) . 1_454 ?
O1 Co1 Te1 38.87(3) 3 1_454 ?
Te1 Co1 Te1 180.0 . 1_454 ?
O2 Te1 O2 180.0 4_566 2_645 ?
O2 Te1 O1 82.70(4) 4_566 3_656 ?
O2 Te1 O1 97.30(4) 2_645 3_656 ?
O2 Te1 O1 97.30(4) 4_566 . ?
O2 Te1 O1 82.70(4) 2_645 . ?
O1 Te1 O1 180.0 3_656 . ?
O2 Te1 O1 91.33(5) 4_566 4_566 ?
O2 Te1 O1 88.67(5) 2_645 4_566 ?
O1 Te1 O1 89.78(3) 3_656 4_566 ?
O1 Te1 O1 90.22(3) . 4_566 ?
O2 Te1 O1 88.67(5) 4_566 2_645 ?
O2 Te1 O1 91.33(5) 2_645 2_645 ?
O1 Te1 O1 90.22(3) 3_656 2_645 ?
O1 Te1 O1 89.78(3) . 2_645 ?
O1 Te1 O1 180.0 4_566 2_645 ?
O2 Te1 Co1 139.66(3) 4_566 . ?
O2 Te1 Co1 40.34(3) 2_645 . ?
O1 Te1 Co1 137.40(3) 3_656 . ?
O1 Te1 Co1 42.60(3) . . ?
O1 Te1 Co1 92.68(3) 4_566 . ?
O1 Te1 Co1 87.32(3) 2_645 . ?
O2 Te1 Co1 40.34(3) 4_566 1_656 ?
O2 Te1 Co1 139.66(3) 2_645 1_656 ?
O1 Te1 Co1 42.60(3) 3_656 1_656 ?
O1 Te1 Co1 137.40(3) . 1_656 ?
O1 Te1 Co1 87.32(3) 4_566 1_656 ?
O1 Te1 Co1 92.68(3) 2_645 1_656 ?
Co1 Te1 Co1 180.0 . 1_656 ?
Te1 O1 Te1 134.46(6) . 2_655 ?
Te1 O1 Co1 98.53(4) . . ?
Te1 O1 Co1 125.54(5) 2_655 . ?
Te1 O2 Co1 103.89(5) 2_655 2_655 ?
Te1 O2 Co1 134.02(6) 2_655 1_655 ?
Co1 O2 Co1 121.96(5) 2_655 1_655 ?

_refine_diff_density_max         1.235
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.307



