# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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(HTe2O5)(PO4)
_database_code_depnum_ccdc_archive 'CCDC 2430737'
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             
;
2025-03-12 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H Hg2 O9 P Te2'
_chemical_formula_sum            'H Hg2 O9 P Te2'
_chemical_formula_weight         832.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8856(3)
_cell_length_b                   7.2589(3)
_cell_length_c                   10.1972(4)
_cell_angle_alpha                81.006(3)
_cell_angle_beta                 74.483(3)
_cell_angle_gamma                82.959(4)
_cell_volume                     413.12(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    288.15
_cell_measurement_theta_min      2.8370
_cell_measurement_theta_max      30.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    44.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       transparent
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.665
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      288.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_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                1802
_reflns_number_total             2048
_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  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       0.00341(15)
_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   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      0.996
_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)+(0.0129P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Free rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   difmap
_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 0.46499(6) 0.42703(5) 0.69851(3) 0.01472(11) Uani 1 1 d . . . . .
Hg2 Hg 0.81701(6) 0.65471(5) 0.89521(3) 0.01733(11) Uani 1 1 d . . . . .
Te1 Te 1.18633(10) 0.18908(8) 0.52375(5) 0.01050(13) Uani 1 1 d . . . . .
Te2 Te 0.86157(9) 0.20467(8) 0.86735(5) 0.01002(13) Uani 1 1 d . . . . .
P1 P 0.4018(4) 0.8884(3) 0.78689(19) 0.0091(4) Uani 1 1 d . . . . .
O4 O 0.5846(10) 0.3678(9) 0.8823(5) 0.0124(12) Uani 1 1 d . . . . .
O1 O 1.2881(10) 0.4166(8) 0.5400(5) 0.0127(12) Uani 1 1 d . . . . .
O7 O 0.6063(10) 0.9026(8) 0.8546(5) 0.0121(12) Uani 1 1 d . . . . .
O5 O 1.0445(11) 0.4028(8) 0.8691(5) 0.0148(13) Uani 1 1 d . . . . .
O3 O 0.8917(10) 0.2363(9) 0.6653(5) 0.0139(13) Uani 1 1 d . . . . .
O8 O 0.2004(11) 0.7900(9) 0.8934(5) 0.0178(14) Uani 1 1 d . . . . .
O2 O 1.0190(11) 0.2923(10) 0.3880(5) 0.0176(14) Uani 1 1 d G . . . .
H2 H 0.894987 0.364996 0.412525 0.026 Uiso 1 1 d G U . . .
O9 O 0.3155(11) 1.0892(9) 0.7365(5) 0.0157(13) Uani 1 1 d . . . . .
O6 O 0.4883(11) 0.7710(9) 0.6667(5) 0.0140(13) 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 O4 2.138(5) . ?
Hg1 O1 2.639(5) 2_766 ?
Hg1 O1 2.159(5) 1_455 ?
Hg1 O5 2.625(6) 1_455 ?
Hg1 O9 2.643(6) 1_545 ?
Hg1 O6 2.483(6) . ?
Hg2 Te2 3.2957(7) . ?
Hg2 O7 2.108(6) . ?
Hg2 O5 2.138(6) . ?
Hg2 O8 2.564(6) 1_655 ?
Te1 O1 1.870(6) . ?
Te1 O3 1.969(5) . ?
Te1 O2 1.916(6) . ?
Te1 O9 2.463(5) 1_645 ?
Te1 O6 2.344(6) 2_766 ?
Te2 O4 1.880(6) . ?
Te2 O5 1.904(6) . ?
Te2 O3 1.999(5) . ?
Te2 O8 2.375(5) 2_667 ?
P1 O7 1.560(6) . ?
P1 O8 1.539(6) . ?
P1 O9 1.539(6) . ?
P1 O6 1.541(6) . ?
O2 H2 0.8500 . ?

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
O4 Hg1 O1 163.3(2) . 1_455 ?
O4 Hg1 O1 125.0(2) . 2_766 ?
O4 Hg1 O5 83.6(2) . 1_455 ?
O4 Hg1 O9 91.2(2) . 1_545 ?
O4 Hg1 O6 96.7(2) . . ?
O1 Hg1 O1 69.8(2) 1_455 2_766 ?
O1 Hg1 O5 85.6(2) 1_455 1_455 ?
O1 Hg1 O9 72.85(19) 1_455 1_545 ?
O1 Hg1 O9 123.40(17) 2_766 1_545 ?
O1 Hg1 O6 97.7(2) 1_455 . ?
O5 Hg1 O1 145.97(17) 1_455 2_766 ?
O5 Hg1 O9 67.07(19) 1_455 1_545 ?
O6 Hg1 O1 62.12(17) . 2_766 ?
O6 Hg1 O5 100.05(19) . 1_455 ?
O6 Hg1 O9 164.1(2) . 1_545 ?
O7 Hg2 Te2 140.17(15) . . ?
O7 Hg2 O5 162.0(2) . . ?
O7 Hg2 O8 100.5(2) . 1_655 ?
O5 Hg2 Te2 33.08(16) . . ?
O5 Hg2 O8 82.8(2) . 1_655 ?
O8 Hg2 Te2 115.90(15) 1_655 . ?
O1 Te1 O3 90.4(2) . . ?
O1 Te1 O2 95.3(3) . . ?
O1 Te1 O9 82.0(2) . 1_645 ?
O1 Te1 O6 76.9(2) . 2_766 ?
O3 Te1 O9 78.2(2) . 1_645 ?
O3 Te1 O6 162.6(2) . 2_766 ?
O2 Te1 O3 88.1(2) . . ?
O2 Te1 O9 166.0(2) . 1_645 ?
O2 Te1 O6 81.4(2) . 2_766 ?
O6 Te1 O9 111.1(2) 2_766 1_645 ?
O4 Te2 Hg2 53.98(19) . . ?
O4 Te2 O5 91.7(3) . . ?
O4 Te2 O3 87.3(2) . . ?
O4 Te2 O8 85.8(2) . 2_667 ?
O5 Te2 Hg2 37.80(18) . . ?
O5 Te2 O3 97.7(2) . . ?
O5 Te2 O8 78.6(2) . 2_667 ?
O3 Te2 Hg2 96.12(18) . . ?
O3 Te2 O8 172.0(2) . 2_667 ?
O8 Te2 Hg2 76.58(16) 2_667 . ?
O8 P1 O7 109.5(3) . . ?
O8 P1 O6 107.6(3) . . ?
O9 P1 O7 107.4(3) . . ?
O9 P1 O8 110.9(4) . . ?
O9 P1 O6 110.8(3) . . ?
O6 P1 O7 110.8(3) . . ?
Te2 O4 Hg1 114.0(3) . . ?
Hg1 O1 Hg1 110.2(2) 1_655 2_766 ?
Te1 O1 Hg1 111.4(2) . 2_766 ?
Te1 O1 Hg1 119.0(3) . 1_655 ?
P1 O7 Hg2 117.5(3) . . ?
Hg2 O5 Hg1 117.8(2) . 1_655 ?
Te2 O5 Hg1 119.6(3) . 1_655 ?
Te2 O5 Hg2 109.1(3) . . ?
Te1 O3 Te2 125.4(3) . . ?
Te2 O8 Hg2 99.3(2) 2_667 1_455 ?
P1 O8 Hg2 137.4(3) . 1_455 ?
P1 O8 Te2 122.0(3) . 2_667 ?
Te1 O2 H2 117.7 . . ?
Te1 O9 Hg1 85.66(17) 1_465 1_565 ?
P1 O9 Hg1 137.0(3) . 1_565 ?
P1 O9 Te1 125.9(3) . 1_465 ?
Te1 O6 Hg1 101.9(2) 2_766 . ?
P1 O6 Hg1 122.3(3) . . ?
P1 O6 Te1 128.3(3) . 2_766 ?

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
Hg2 Te2 O4 Hg1 110.0(3) . . . . ?
O7 P1 O8 Hg2 -170.1(5) . . . 1_455 ?
O7 P1 O8 Te2 25.9(5) . . . 2_667 ?
O7 P1 O9 Hg1 12.9(5) . . . 1_565 ?
O7 P1 O9 Te1 142.7(4) . . . 1_465 ?
O7 P1 O6 Hg1 90.4(4) . . . . ?
O7 P1 O6 Te1 -53.6(5) . . . 2_766 ?
O5 Te2 O4 Hg1 108.1(3) . . . . ?
O3 Te1 O1 Hg1 -145.6(3) . . . 2_766 ?
O3 Te1 O1 Hg1 84.6(3) . . . 1_655 ?
O3 Te2 O4 Hg1 10.5(3) . . . . ?
O8 Te2 O4 Hg1 -173.5(3) 2_667 . . . ?
O8 P1 O7 Hg2 73.0(4) . . . . ?
O8 P1 O9 Hg1 132.5(4) . . . 1_565 ?
O8 P1 O9 Te1 -97.8(4) . . . 1_465 ?
O8 P1 O6 Hg1 -29.3(5) . . . . ?
O8 P1 O6 Te1 -173.2(4) . . . 2_766 ?
O2 Te1 O1 Hg1 -57.5(3) . . . 2_766 ?
O2 Te1 O1 Hg1 172.7(3) . . . 1_655 ?
O9 Te1 O1 Hg1 6.5(3) 1_645 . . 1_655 ?
O9 Te1 O1 Hg1 136.3(3) 1_645 . . 2_766 ?
O9 P1 O7 Hg2 -166.6(3) . . . . ?
O9 P1 O8 Hg2 71.6(6) . . . 1_455 ?
O9 P1 O8 Te2 -92.3(4) . . . 2_667 ?
O9 P1 O6 Hg1 -150.6(4) . . . . ?
O9 P1 O6 Te1 65.5(5) . . . 2_766 ?
O6 Te1 O1 Hg1 22.4(2) 2_766 . . 2_766 ?
O6 Te1 O1 Hg1 -107.4(3) 2_766 . . 1_655 ?
O6 P1 O7 Hg2 -45.5(4) . . . . ?
O6 P1 O8 Hg2 -49.7(6) . . . 1_455 ?
O6 P1 O8 Te2 146.4(4) . . . 2_667 ?
O6 P1 O9 Hg1 -108.1(5) . . . 1_565 ?
O6 P1 O9 Te1 21.6(5) . . . 1_465 ?

_olex2_submission_special_instructions 'No special instructions were received'
