# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_LVTO_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2289244'
loop_
_audit_author_name
_audit_author_address
'Conggang Li'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li O5 Te V'
_chemical_formula_weight         265.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   5.2789(2)
_cell_length_b                   8.3415(2)
_cell_length_c                   9.5082(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     418.68(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5049
_cell_measurement_theta_min      6.497
_cell_measurement_theta_max      54.858

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.212
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7078
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.249
_diffrn_reflns_theta_max         27.524
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             962
_reflns_number_gt                941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0169P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         962
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0133
_refine_ls_wR_factor_ref         0.0344
_refine_ls_wR_factor_gt          0.0341
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_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
Te1 Te 0.95038(5) 0.68830(3) 0.34978(3) 0.00777(9) Uani 1 1 d . . . . .
V1 V 0.45980(14) 0.52218(8) 0.14810(7) 0.00712(14) Uani 1 1 d . . . . .
O1 O 0.2862(6) 0.6727(4) 0.0925(3) 0.0126(7) Uani 1 1 d . . . . .
O2 O 0.3125(7) 0.3258(4) 0.0824(3) 0.0171(7) Uani 1 1 d . . . . .
O3 O 0.3643(7) 0.4916(4) 0.3112(3) 0.0144(7) Uani 1 1 d . . . . .
O4 O 0.7832(6) 0.6075(4) 0.1868(3) 0.0133(7) Uani 1 1 d . . . . .
O5 O 0.8427(7) 0.5239(4) 0.4663(3) 0.0130(7) Uani 1 1 d . . . . .
Li1 Li 0.9512(18) 0.6178(9) -0.0180(8) 0.0165(16) Uani 1 1 d . . . . .

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
Te1 0.00921(14) 0.00783(13) 0.00628(13) -0.00020(11) 0.00065(11) -0.00028(10)
V1 0.0068(3) 0.0081(3) 0.0064(3) -0.0007(3) 0.0013(4) -0.0003(2)
O1 0.0090(16) 0.0119(14) 0.0168(16) 0.0021(13) 0.0007(12) 0.0018(12)
O2 0.0255(19) 0.0140(16) 0.0117(15) -0.0007(13) 0.0052(14) -0.0117(15)
O3 0.0191(16) 0.0165(16) 0.0077(15) 0.0022(12) -0.0006(13) -0.0018(14)
O4 0.0104(16) 0.0219(16) 0.0077(15) -0.0028(12) 0.0004(12) -0.0019(13)
O5 0.0126(15) 0.0132(15) 0.0132(15) 0.0048(13) -0.0017(14) -0.0043(12)
Li1 0.020(4) 0.016(3) 0.014(4) 0.002(3) 0.000(3) 0.001(4)

_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
Te1 O5 1.852(3) . ?
Te1 O4 1.906(3) . ?
Te1 O2 1.912(3) 3_655 ?
V1 O1 1.642(3) . ?
V1 O3 1.650(3) . ?
V1 O4 1.886(3) . ?
V1 O2 1.918(3) . ?
V1 O5 2.055(3) 2_664 ?
V1 Li1 3.140(9) . ?
V1 Li1 3.215(9) 1_455 ?
V1 Li1 3.248(8) 4_465 ?
O1 Li1 2.077(8) 4_465 ?
O1 Li1 2.108(10) 1_455 ?
O3 Li1 2.102(8) 2_665 ?
O4 Li1 2.142(8) . ?
O5 Li1 1.956(9) 2_665 ?
Li1 Li1 3.457(10) 4_565 ?
Li1 Li1 3.457(10) 4_465 ?

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
O5 Te1 O4 94.73(14) . . ?
O5 Te1 O2 91.13(14) . 3_655 ?
O4 Te1 O2 98.63(14) . 3_655 ?
O1 V1 O3 104.48(17) . . ?
O1 V1 O4 106.22(15) . . ?
O3 V1 O4 98.71(16) . . ?
O1 V1 O2 108.78(16) . . ?
O3 V1 O2 92.88(14) . . ?
O4 V1 O2 138.87(16) . . ?
O1 V1 O5 98.94(15) . 2_664 ?
O3 V1 O5 156.41(16) . 2_664 ?
O4 V1 O5 77.05(13) . 2_664 ?
O2 V1 O5 76.80(13) . 2_664 ?
O1 V1 Li1 96.03(18) . . ?
O3 V1 Li1 139.8(2) . . ?
O4 V1 Li1 41.81(18) . . ?
O2 V1 Li1 112.83(17) . . ?
O5 V1 Li1 37.38(16) 2_664 . ?
O1 V1 Li1 35.54(18) . 1_455 ?
O3 V1 Li1 104.16(19) . 1_455 ?
O4 V1 Li1 139.30(18) . 1_455 ?
O2 V1 Li1 73.32(18) . 1_455 ?
O5 V1 Li1 93.25(17) 2_664 1_455 ?
Li1 V1 Li1 112.3(2) . 1_455 ?
O1 V1 Li1 33.1(2) . 4_465 ?
O3 V1 Li1 119.76(18) . 4_465 ?
O4 V1 Li1 74.81(19) . 4_465 ?
O2 V1 Li1 131.29(18) . 4_465 ?
O5 V1 Li1 81.95(17) 2_664 4_465 ?
Li1 V1 Li1 65.50(17) . 4_465 ?
Li1 V1 Li1 64.66(17) 1_455 4_465 ?
V1 O1 Li1 121.3(3) . 4_465 ?
V1 O1 Li1 117.5(3) . 1_455 ?
Li1 O1 Li1 111.4(3) 4_465 1_455 ?
Te1 O2 V1 134.17(18) 3_645 . ?
V1 O3 Li1 130.6(3) . 2_665 ?
V1 O4 Te1 135.35(17) . . ?
V1 O4 Li1 102.3(3) . . ?
Te1 O4 Li1 122.2(3) . . ?
Te1 O5 Li1 137.4(3) . 2_665 ?
Te1 O5 V1 119.09(17) . 2_665 ?
Li1 O5 V1 103.0(3) 2_665 2_665 ?
O5 Li1 O1 98.6(4) 2_664 4_565 ?
O5 Li1 O3 92.7(4) 2_664 2_664 ?
O1 Li1 O3 107.2(3) 4_565 2_664 ?
O5 Li1 O1 146.6(4) 2_664 1_655 ?
O1 Li1 O1 109.8(4) 4_565 1_655 ?
O3 Li1 O1 95.2(4) 2_664 1_655 ?
O5 Li1 O4 73.6(3) 2_664 . ?
O1 Li1 O4 99.8(4) 4_565 . ?
O3 Li1 O4 151.3(4) 2_664 . ?
O1 Li1 O4 84.4(3) 1_655 . ?
O5 Li1 V1 39.62(18) 2_664 . ?
O1 Li1 V1 92.2(3) 4_565 . ?
O3 Li1 V1 131.4(4) 2_664 . ?
O1 Li1 V1 119.8(3) 1_655 . ?
O4 Li1 V1 35.94(17) . . ?
O5 Li1 V1 123.4(3) 2_664 1_655 ?
O1 Li1 V1 136.6(4) 4_565 1_655 ?
O3 Li1 V1 83.4(3) 2_664 1_655 ?
O1 Li1 V1 26.93(14) 1_655 1_655 ?
O4 Li1 V1 83.6(3) . 1_655 ?
V1 Li1 V1 112.3(2) . 1_655 ?
O5 Li1 V1 122.7(4) 2_664 4_565 ?
O1 Li1 V1 25.60(14) 4_565 4_565 ?
O3 Li1 V1 95.8(3) 2_664 4_565 ?
O1 Li1 V1 88.7(3) 1_655 4_565 ?
O4 Li1 V1 112.9(3) . 4_565 ?
V1 Li1 V1 116.0(3) . 4_565 ?
V1 Li1 V1 113.9(3) 1_655 4_565 ?
O5 Li1 Li1 177.1(4) 2_664 4_565 ?
O1 Li1 Li1 79.5(4) 4_565 4_565 ?
O3 Li1 Li1 90.0(3) 2_664 4_565 ?
O1 Li1 Li1 34.01(12) 1_655 4_565 ?
O4 Li1 Li1 104.6(4) . 4_565 ?
V1 Li1 Li1 138.0(4) . 4_565 ?
V1 Li1 Li1 58.13(13) 1_655 4_565 ?
V1 Li1 Li1 55.7(3) 4_565 4_565 ?
O5 Li1 Li1 77.73(18) 2_664 4_465 ?
O1 Li1 Li1 34.6(2) 4_565 4_465 ?
O3 Li1 Li1 135.0(4) 2_664 4_465 ?
O1 Li1 Li1 116.9(4) 1_655 4_465 ?
O4 Li1 Li1 67.6(3) . 4_465 ?
V1 Li1 Li1 58.76(13) . 4_465 ?
V1 Li1 Li1 138.3(4) 1_655 4_465 ?
V1 Li1 Li1 57.2(3) 4_565 4_465 ?
Li1 Li1 Li1 99.5(4) 4_565 4_465 ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.136

_shelx_res_file                  
;
TITL mo_LVTO_2_0m_a.res in P2(1)2(1)2(1)
    mo_LVTO_2_0m_a.res
    created by SHELXL-2018/3 at 17:32:51 on 30-Oct-2022
REM Old TITL mo_LVTO_2_0m in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.048, Rweak 0.027, Alpha 0.021
REM <I/s>   2.905 for   14 systematic absences,  Orientation as input
REM Flack x =  0.107 ( 0.024 ) from   329 Parsons' quotients
REM Formula found by SHELXT:  O5 Te V
CELL  0.71073   5.2789   8.3415   9.5082   90.000   90.000   90.000
ZERR    4.000   0.0002   0.0002   0.0003    0.000    0.000    0.000
LATT -1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC LI O TE V
UNIT 4 20 4 4
TEMP 0
L.S. 10
BOND
LIST 4
ACTA
FMAP 2
PLAN 20
WGHT    0.016900
FVAR       0.53914
TE1   3    0.950380    0.688298    0.349782    11.00000    0.00921    0.00783 =
         0.00628   -0.00020    0.00065   -0.00028
V1    4    0.459798    0.522184    0.148100    11.00000    0.00684    0.00806 =
         0.00645   -0.00073    0.00128   -0.00033
O1    2    0.286191    0.672746    0.092504    11.00000    0.00904    0.01193 =
         0.01683    0.00206    0.00065    0.00175
O2    2    0.312461    0.325839    0.082390    11.00000    0.02553    0.01398 =
         0.01172   -0.00075    0.00523   -0.01167
O3    2    0.364265    0.491609    0.311177    11.00000    0.01913    0.01647 =
         0.00765    0.00223   -0.00063   -0.00183
O4    2    0.783166    0.607546    0.186845    11.00000    0.01037    0.02194 =
         0.00768   -0.00282    0.00043   -0.00191
O5    2    0.842742    0.523946    0.466269    11.00000    0.01255    0.01319 =
         0.01319    0.00481   -0.00175   -0.00429
LI1   1    0.951221    0.617756   -0.018017    11.00000    0.01982    0.01600 =
         0.01365    0.00190   -0.00035    0.00143
HKLF 4




REM  mo_LVTO_2_0m_a.res in P2(1)2(1)2(1)
REM wR2 = 0.034391, GooF = S = 1.07919, Restrained GooF = 1.07919 for all data
REM R1 = 0.013316 for 941 Fo > 4sig(Fo) and 0.013919 for all 962 data
REM 73 parameters refined using 0 restraints

END

WGHT      0.0146      0.0000

REM Highest difference peak  0.380,  deepest hole -0.648,  1-sigma level  0.136
Q1    1   0.7951  0.4166  0.3641  11.00000  0.05    0.38
Q2    1   0.3105  0.3090  0.0413  11.00000  0.05    0.36
Q3    1   0.9360  0.6240  0.1821  11.00000  0.05    0.33
Q4    1   0.7305  0.3913  0.1580  11.00000  0.05    0.31
Q5    1   0.8040  0.4283  0.2617  11.00000  0.05    0.30
Q6    1   0.9593  0.4547  0.3265  11.00000  0.05    0.30
Q7    1   0.1794  0.6982  0.1222  11.00000  0.05    0.30
Q8    1   0.1380  0.6748  0.1610  11.00000  0.05    0.30
Q9    1   0.7763  0.6111  0.2394  11.00000  0.05    0.30
Q10   1   0.6594  0.3130  0.1613  11.00000  0.05    0.29
Q11   1   0.7819  0.5983  0.0404  11.00000  0.05    0.28
Q12   1   0.3324  0.3035  0.2721  11.00000  0.05    0.27
Q13   1   0.7345  0.7102  0.1631  11.00000  0.05    0.27
Q14   1   0.0990  0.4574  0.3226  11.00000  0.05    0.27
Q15   1   0.6721  0.5508  0.4535  11.00000  0.05    0.26
Q16   1   0.2851  0.4251  0.0813  11.00000  0.05    0.26
Q17   1   1.0472  0.5545  0.1384  11.00000  0.05    0.26
Q18   1   0.8766  0.5273  0.1818  11.00000  0.05    0.25
Q19   1   0.2187  0.5245  0.3435  11.00000  0.05    0.25
Q20   1   0.5209  0.4442  0.1581  11.00000  0.05    0.25
;
_shelx_res_checksum              7408
