# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2182402'
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Hg Te5'
_chemical_formula_weight         1113.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   13.656(2)
_cell_length_b                   9.5619(13)
_cell_length_c                   8.9450(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1168.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3046
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      30.96

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.331
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    31.953
_shelx_estimated_absorpt_T_min   0.060
_shelx_estimated_absorpt_T_max   0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8834
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.722
_diffrn_reflns_theta_max         24.985
_diffrn_reflns_theta_full        24.985
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1084
_reflns_number_gt                974
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0110P)²+98.8268P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00086(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1084
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
Ba1 Ba 0.31340(8) 0.49284(13) 0.14401(13) 0.0367(4) Uani 1 1 d . . . . .
Hg1 Hg 0.48939(10) 0.7500 0.49840(17) 0.0544(4) Uani 1 2 d S T P . .
Te1 Te 0.51624(14) 0.2500 0.0403(2) 0.0388(5) Uani 1 2 d S T P . .
Te2 Te 0.56700(9) 0.48275(14) 0.21475(15) 0.0393(4) Uani 1 1 d . . . . .
Te3 Te 0.30412(14) 0.7500 0.4133(2) 0.0380(5) Uani 1 2 d S T P . .
Te4 Te 0.67949(14) 0.7500 0.5545(2) 0.0388(5) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0363(6) 0.0375(7) 0.0363(6) -0.0008(5) 0.0009(5) -0.0002(5)
Hg1 0.0388(7) 0.0678(9) 0.0567(8) 0.000 -0.0042(6) 0.000
Te1 0.0348(10) 0.0393(10) 0.0424(11) 0.000 0.0027(8) 0.000
Te2 0.0371(7) 0.0402(7) 0.0406(8) 0.0005(6) -0.0014(6) -0.0006(6)
Te3 0.0390(10) 0.0375(10) 0.0375(10) 0.000 -0.0002(8) 0.000
Te4 0.0353(10) 0.0403(10) 0.0407(11) 0.000 0.0035(8) 0.000

_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
Ba1 Te3 3.4447(18) . ?
Ba1 Te3 3.4964(19) 2_564 ?
Ba1 Te2 3.5217(18) . ?
Ba1 Te4 3.5415(18) 6_556 ?
Ba1 Te4 3.560(2) 5_666 ?
Ba1 Te2 3.5954(18) 6_556 ?
Ba1 Te2 3.6084(18) 5_665 ?
Ba1 Te1 3.7317(19) . ?
Ba1 Te1 3.7650(19) 5_665 ?
Ba1 Ba1 4.644(3) 7_565 ?
Ba1 Ba1 4.7979(10) 2_564 ?
Ba1 Ba1 4.7979(10) 2_565 ?
Hg1 Te3 2.642(2) . ?
Hg1 Te4 2.644(2) . ?
Te1 Te2 2.8053(18) . ?
Te1 Te2 2.8053(18) 7_565 ?
Te1 Ba1 3.7317(19) 7_565 ?
Te1 Ba1 3.7650(19) 5_665 ?
Te1 Ba1 3.7650(19) 3_645 ?
Te2 Ba1 3.5954(18) 6_656 ?
Te2 Ba1 3.6083(18) 5_665 ?
Te3 Ba1 3.4447(18) 7_575 ?
Te3 Ba1 3.4964(19) 8_666 ?
Te3 Ba1 3.4964(19) 2_565 ?
Te4 Ba1 3.5416(18) 4_565 ?
Te4 Ba1 3.5416(18) 6_656 ?
Te4 Ba1 3.560(2) 3_656 ?
Te4 Ba1 3.560(2) 5_666 ?

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
Te3 Ba1 Te3 150.45(4) . 2_564 ?
Te3 Ba1 Te2 85.99(5) . . ?
Te3 Ba1 Te2 122.63(5) 2_564 . ?
Te3 Ba1 Te4 80.56(5) . 6_556 ?
Te3 Ba1 Te4 85.89(4) 2_564 6_556 ?
Te2 Ba1 Te4 128.08(5) . 6_556 ?
Te3 Ba1 Te4 86.38(4) . 5_666 ?
Te3 Ba1 Te4 91.52(4) 2_564 5_666 ?
Te2 Ba1 Te4 79.58(4) . 5_666 ?
Te4 Ba1 Te4 147.85(5) 6_556 5_666 ?
Te3 Ba1 Te2 74.87(4) . 6_556 ?
Te3 Ba1 Te2 76.12(4) 2_564 6_556 ?
Te2 Ba1 Te2 148.91(4) . 6_556 ?
Te4 Ba1 Te2 73.24(4) 6_556 6_556 ?
Te4 Ba1 Te2 75.04(4) 5_666 6_556 ?
Te3 Ba1 Te2 126.33(5) . 5_665 ?
Te3 Ba1 Te2 74.09(4) 2_564 5_665 ?
Te2 Ba1 Te2 73.53(4) . 5_665 ?
Te4 Ba1 Te2 75.10(5) 6_556 5_665 ?
Te4 Ba1 Te2 134.71(5) 5_666 5_665 ?
Te2 Ba1 Te2 137.55(5) 6_556 5_665 ?
Te3 Ba1 Te1 130.19(5) . . ?
Te3 Ba1 Te1 77.33(4) 2_564 . ?
Te2 Ba1 Te1 45.39(4) . . ?
Te4 Ba1 Te1 133.68(6) 6_556 . ?
Te4 Ba1 Te1 76.25(4) 5_666 . ?
Te2 Ba1 Te1 139.94(5) 6_556 . ?
Te2 Ba1 Te1 58.88(4) 5_665 . ?
Te3 Ba1 Te1 82.11(4) . 5_665 ?
Te3 Ba1 Te1 117.32(5) 2_564 5_665 ?
Te2 Ba1 Te1 59.27(4) . 5_665 ?
Te4 Ba1 Te1 69.27(4) 6_556 5_665 ?
Te4 Ba1 Te1 137.80(5) 5_666 5_665 ?
Te2 Ba1 Te1 138.55(5) 6_556 5_665 ?
Te2 Ba1 Te1 44.66(4) 5_665 5_665 ?
Te1 Ba1 Te1 80.73(3) . 5_665 ?
Te3 Ba1 Ba1 135.55(3) . 7_565 ?
Te3 Ba1 Ba1 48.39(3) 2_564 7_565 ?
Te2 Ba1 Ba1 88.43(3) . 7_565 ?
Te4 Ba1 Ba1 133.97(3) 6_556 7_565 ?
Te4 Ba1 Ba1 49.29(3) 5_666 7_565 ?
Te2 Ba1 Ba1 88.46(3) 6_556 7_565 ?
Te2 Ba1 Ba1 93.71(3) 5_665 7_565 ?
Te1 Ba1 Ba1 51.52(3) . 7_565 ?
Te1 Ba1 Ba1 130.78(3) 5_665 7_565 ?
Te3 Ba1 Ba1 128.19(5) . 2_564 ?
Te3 Ba1 Ba1 45.83(3) 2_564 2_564 ?
Te2 Ba1 Ba1 121.54(4) . 2_564 ?
Te4 Ba1 Ba1 47.66(4) 6_556 2_564 ?
Te4 Ba1 Ba1 137.28(5) 5_666 2_564 ?
Te2 Ba1 Ba1 89.46(4) 6_556 2_564 ?
Te2 Ba1 Ba1 48.12(3) 5_665 2_564 ?
Te1 Ba1 Ba1 93.09(4) . 2_564 ?
Te1 Ba1 Ba1 78.24(4) 5_665 2_564 ?
Ba1 Ba1 Ba1 91.64(3) 7_565 2_564 ?
Te3 Ba1 Ba1 46.72(3) . 2_565 ?
Te3 Ba1 Ba1 113.80(5) 2_564 2_565 ?
Te2 Ba1 Ba1 100.85(4) . 2_565 ?
Te4 Ba1 Ba1 105.14(5) 6_556 2_565 ?
Te4 Ba1 Ba1 47.33(3) 5_666 2_565 ?
Te2 Ba1 Ba1 48.35(3) 6_556 2_565 ?
Te2 Ba1 Ba1 172.11(5) 5_665 2_565 ?
Te1 Ba1 Ba1 121.16(5) . 2_565 ?
Te1 Ba1 Ba1 127.77(5) 5_665 2_565 ?
Ba1 Ba1 Ba1 91.64(3) 7_565 2_565 ?
Ba1 Ba1 Ba1 137.55(5) 2_564 2_565 ?
Te3 Hg1 Te4 174.20(9) . . ?
Te2 Te1 Te2 105.00(8) . 7_565 ?
Te2 Te1 Ba1 122.60(7) . 7_565 ?
Te2 Te1 Ba1 63.34(4) 7_565 7_565 ?
Te2 Te1 Ba1 63.35(4) . . ?
Te2 Te1 Ba1 122.59(7) 7_565 . ?
Ba1 Te1 Ba1 76.96(5) 7_565 . ?
Te2 Te1 Ba1 64.71(4) . 5_665 ?
Te2 Te1 Ba1 127.52(7) 7_565 5_665 ?
Ba1 Te1 Ba1 166.88(6) 7_565 5_665 ?
Ba1 Te1 Ba1 99.27(3) . 5_665 ?
Te2 Te1 Ba1 127.52(7) . 3_645 ?
Te2 Te1 Ba1 64.71(4) 7_565 3_645 ?
Ba1 Te1 Ba1 99.27(3) 7_565 3_645 ?
Ba1 Te1 Ba1 166.88(6) . 3_645 ?
Ba1 Te1 Ba1 81.55(5) 5_665 3_645 ?
Te1 Te2 Ba1 71.26(5) . . ?
Te1 Te2 Ba1 116.62(6) . 6_656 ?
Ba1 Te2 Ba1 169.31(5) . 6_656 ?
Te1 Te2 Ba1 70.63(5) . 5_665 ?
Ba1 Te2 Ba1 106.47(4) . 5_665 ?
Ba1 Te2 Ba1 83.52(3) 6_656 5_665 ?
Hg1 Te3 Ba1 99.57(5) . 7_575 ?
Hg1 Te3 Ba1 99.57(5) . . ?
Ba1 Te3 Ba1 91.10(6) 7_575 . ?
Hg1 Te3 Ba1 105.64(6) . 8_666 ?
Ba1 Te3 Ba1 87.453(19) 7_575 8_666 ?
Ba1 Te3 Ba1 154.65(6) . 8_666 ?
Hg1 Te3 Ba1 105.64(6) . 2_565 ?
Ba1 Te3 Ba1 154.65(6) 7_575 2_565 ?
Ba1 Te3 Ba1 87.452(19) . 2_565 ?
Ba1 Te3 Ba1 83.23(6) 8_666 2_565 ?
Hg1 Te4 Ba1 114.32(5) . 4_565 ?
Hg1 Te4 Ba1 114.32(5) . 6_656 ?
Ba1 Te4 Ba1 87.95(6) 4_565 6_656 ?
Hg1 Te4 Ba1 99.82(5) . 3_656 ?
Ba1 Te4 Ba1 85.00(2) 4_565 3_656 ?
Ba1 Te4 Ba1 144.94(6) 6_656 3_656 ?
Hg1 Te4 Ba1 99.82(5) . 5_666 ?
Ba1 Te4 Ba1 144.94(6) 4_565 5_666 ?
Ba1 Te4 Ba1 85.00(2) 6_656 5_666 ?
Ba1 Te4 Ba1 81.42(6) 3_656 5_666 ?


_refine_diff_density_max         1.647
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.407

_shelx_res_file                  
;

    1.res created by SHELXL-2014/7

TITL 111_a.res in Pnma
CELL 0.71073 13.6555 9.5619 8.945 90 90 90
ZERR 4 0.002 0.0013 0.0013 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Ba Hg Te
UNIT 8 4 20
omit 0 6 2
omit 0 0 2
omit 10 11 1
omit 13 7 6
omit 1 2 1
omit 4 0 0
omit 16 3 3
omit 8 4 8
OMIT  -1.00  50.00
L.S. 24
ACTA
FMAP 2
PLAN 6
LIST 4
MORE -1
CONF
SIZE 0.2 0.2 0.2
TEMP 23
WGHT    0.011000   98.826797
EXTI    0.000864
FVAR       0.03440
BA1   1    0.313398    0.492836    0.144009    11.00000    0.03626    0.03746 =
         0.03631   -0.00079    0.00094   -0.00020
HG1   2    0.489389    0.750000    0.498396    10.50000    0.03877    0.06781 =
         0.05674    0.00000   -0.00423    0.00000
TE1   3    0.516245    0.250000    0.040265    10.50000    0.03479    0.03927 =
         0.04240    0.00000    0.00267    0.00000
TE2   3    0.567002    0.482753    0.214750    11.00000    0.03711    0.04016 =
         0.04057    0.00055   -0.00136   -0.00057
TE3   3    0.304119    0.750000    0.413325    10.50000    0.03902    0.03746 =
         0.03746    0.00000   -0.00021    0.00000
TE4   3    0.679488    0.750000    0.554476    10.50000    0.03533    0.04028 =
         0.04073    0.00000    0.00346    0.00000
HKLF 4

REM  111_a.res in Pnma
REM R1 =  0.0500 for     974 Fo > 4sig(Fo)  and  0.0584 for all    1084 data
REM     44 parameters refined using      0 restraints

END

WGHT      0.0328     80.2292

REM Highest difference peak  1.647,  deepest hole -1.885,  1-sigma level  0.407
Q1    1   0.7435  0.7500  0.4996  10.50000  0.05    1.65
Q2    1   0.4454  0.7500  0.4182  10.50000  0.05    1.46
Q3    1   0.5698  0.2019  0.0734  11.00000  0.05    1.44
Q4    1   0.3204  0.4164  0.0769  11.00000  0.05    1.39
Q5    1   0.2635  0.4112  0.1617  11.00000  0.05    1.35
Q6    1   0.5810  0.3803  0.2017  11.00000  0.05    1.29
;
_shelx_res_checksum              32744
