# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Hg2(SeO3)(TeO3)
_database_code_depnum_ccdc_archive 'CCDC 2407268'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_audit_creation_date             2024-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Hg2 O6 Se Te'
_chemical_formula_sum            'Hg2 O6 Se Te'
_chemical_formula_weight         703.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
Se Se -0.0929 2.2259 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.4108(3)
_cell_length_b                   12.2602(6)
_cell_length_c                   6.9718(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.634(4)
_cell_angle_gamma                90
_cell_volume                     629.20(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    286.15
_cell_measurement_reflns_used    5035
_cell_measurement_theta_min      2.7310
_cell_measurement_theta_max      30.6310
_shelx_estimated_absorpt_T_max   0.156
_shelx_estimated_absorpt_T_min   0.076
_exptl_absorpt_coefficient_mu    59.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    7.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Transparent
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.767
_diffrn_ambient_temperature      286.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1040
_reflns_number_total             1106
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.494
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.00321(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+24.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.40860(7) 0.64213(4) 0.62126(7) 0.0174(2) Uani 1 1 d . . . . .
Hg2 Hg 0.15200(8) 0.90221(5) 0.62651(9) 0.0294(2) Uani 1 1 d . . . . .
Te1 Te -0.05056(12) 0.63901(7) 0.61200(13) 0.0209(2) Uani 1 1 d . . . . .
Se1 Se 0.59809(16) 0.88302(10) 0.64062(17) 0.0125(3) Uani 1 1 d . . . . .
O1 O 0.6305(11) 0.7484(7) 0.7049(13) 0.0169(18) Uani 1 1 d . . . . .
O5 O 0.0792(14) 0.7497(8) 0.7464(14) 0.029(2) Uani 1 1 d . . . . .
O6 O 0.1522(12) 0.5646(7) 0.5423(14) 0.022(2) Uani 1 1 d . . . . .
O2 O -0.0731(14) 0.5699(8) 0.8432(13) 0.027(2) Uani 1 1 d . . . . .
O3 O 0.4089(12) 0.8722(8) 0.4762(13) 0.025(2) Uani 1 1 d . . . . .
O4 O 0.4954(12) 0.9373(8) 0.8226(13) 0.023(2) 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
Hg1 O1 2.126(9) . ?
Hg1 O6 2.139(9) . ?
Hg1 O3 2.480(9) 4_576 ?
Hg1 O4 2.627(9) 2_646 ?
Hg1 O4 2.451(9) 4_575 ?
Hg2 O5 2.143(10) . ?
Hg2 O2 2.154(10) 2_556 ?
Hg2 O2 2.458(10) 4_575 ?
Hg2 O3 2.306(9) . ?
Te1 O5 1.854(9) . ?
Te1 O6 1.869(9) . ?
Te1 O2 1.846(9) . ?
Se1 O1 1.720(8) . ?
Se1 O3 1.711(9) . ?
Se1 O4 1.690(9) . ?

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 Hg1 O6 168.2(3) . . ?
O1 Hg1 O3 81.9(3) . 4_576 ?
O1 Hg1 O4 110.9(3) . 2_646 ?
O1 Hg1 O4 101.9(3) . 4_575 ?
O6 Hg1 O3 97.1(3) . 4_576 ?
O6 Hg1 O4 80.3(3) . 2_646 ?
O6 Hg1 O4 85.3(3) . 4_575 ?
O3 Hg1 O4 79.3(3) 4_576 2_646 ?
O4 Hg1 O3 148.1(3) 4_575 4_576 ?
O4 Hg1 O4 69.7(3) 4_575 2_646 ?
O5 Hg2 O2 135.3(4) . 2_556 ?
O5 Hg2 O2 104.9(3) . 4_575 ?
O5 Hg2 O3 107.2(4) . . ?
O2 Hg2 O2 77.2(4) 2_556 4_575 ?
O2 Hg2 O3 116.4(4) 2_556 . ?
O3 Hg2 O2 100.2(3) . 4_575 ?
O5 Te1 O6 95.9(4) . . ?
O2 Te1 O5 89.4(4) . . ?
O2 Te1 O6 99.2(5) . . ?
O3 Se1 O1 100.3(4) . . ?
O4 Se1 O1 104.1(5) . . ?
O4 Se1 O3 97.4(5) . . ?
Se1 O1 Hg1 115.9(4) . . ?
Te1 O5 Hg2 125.5(5) . . ?
Te1 O6 Hg1 115.7(4) . . ?
Hg2 O2 Hg2 102.8(4) 2_546 4_576 ?
Te1 O2 Hg2 121.1(5) . 4_576 ?
Te1 O2 Hg2 125.2(5) . 2_546 ?
Hg2 O3 Hg1 124.0(4) . 4_575 ?
Se1 O3 Hg1 125.5(5) . 4_575 ?
Se1 O3 Hg2 109.8(4) . . ?
Hg1 O4 Hg1 110.3(3) 4_576 2_656 ?
Se1 O4 Hg1 110.5(4) . 2_656 ?
Se1 O4 Hg1 131.8(5) . 4_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Se1 O3 Hg1 -95.1(6) . . . 4_575 ?
O1 Se1 O3 Hg2 94.5(5) . . . . ?
O1 Se1 O4 Hg1 147.5(4) . . . 2_656 ?
O1 Se1 O4 Hg1 1.2(7) . . . 4_576 ?
O5 Te1 O6 Hg1 -4.7(6) . . . . ?
O5 Te1 O2 Hg2 -164.3(7) . . . 2_546 ?
O5 Te1 O2 Hg2 -26.4(6) . . . 4_576 ?
O6 Te1 O5 Hg2 91.3(7) . . . . ?
O6 Te1 O2 Hg2 69.4(6) . . . 4_576 ?
O6 Te1 O2 Hg2 -68.4(7) . . . 2_546 ?
O2 Te1 O5 Hg2 -169.5(7) . . . . ?
O2 Te1 O6 Hg1 -95.0(5) . . . . ?
O3 Se1 O1 Hg1 -14.4(6) . . . . ?
O3 Se1 O4 Hg1 103.9(7) . . . 4_576 ?
O3 Se1 O4 Hg1 -109.9(5) . . . 2_656 ?
O4 Se1 O1 Hg1 86.0(5) . . . . ?
O4 Se1 O3 Hg1 159.0(6) . . . 4_575 ?
O4 Se1 O3 Hg2 -11.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
