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#$Date: 2025-04-05 05:36:57 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250080
loop_
_publ_author_name
'Wang, Xiaoming'
'Feng, Qiuyuan'
'Hou, Ketian'
'Wei, Wei'
'Lu, Juanjuan'
'Wei, Lai'
'Zhang, Feng'
_publ_section_title
;
 Exploring quaternary vanadates containing alkali metals, alkaline earth
 metals, and [VO4] in the quest for nonlinear optical materials
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2101
_journal_page_last               2107
_journal_paper_doi               10.1039/D4CE01058B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Li Mg4 O12 V3'
_chemical_formula_sum            'Li Mg4 O12 V3'
_chemical_formula_weight         449.00
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8673(6)
_cell_length_b                   6.8673(6)
_cell_length_c                   18.968(2)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    287.00
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.155
_cell_volume                     894.53(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      287.00
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2887
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.155
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1778 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                491
_reflns_number_total             498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01058b1.cif
_cod_data_source_block           222
_cod_depositor_comments
'Adding full bibliography for 7250079--7250080.cif.'
_cod_original_cell_volume        894.55(19)
_cod_database_code               7250080
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.726
_shelx_estimated_absorpt_t_min   0.684
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
V2 V 0.500000 0.000000 0.250000 0.0056(3) Uani 1 4 d S T P . .
V1 V 0.250000 0.35023(12) 0.375000 0.0062(2) Uani 1 2 d S T P . .
Mg2 Mg 1.000000 0.000000 0.27444(9) 0.0085(4) Uani 1 2 d S T P . .
Mg1 Mg 0.750000 0.2421(3) 0.375000 0.0079(4) Uani 1 2 d S T P . .
O1 O 0.2094(4) 0.5092(4) 0.44344(13) 0.0098(6) Uani 1 1 d . . . . .
O2 O 0.4572(3) 0.2275(4) 0.39882(14) 0.0104(5) Uani 1 1 d . . . . .
O3 O 0.7084(4) 0.0534(4) 0.29549(13) 0.0091(6) Uani 1 1 d . . . . .
Li1 Li 0.500000 0.500000 0.500000 0.013(3) Uani 1 4 d S T P . .
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'
Mg Mg 0.0486 0.0363 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Mg1 V2 Mg1 90.45(3) 11 12_545 ?
Mg1 V2 Mg1 119.739(18) 11 2_655 ?
Mg1 V2 Mg1 119.739(18) 12_545 2_655 ?
Mg1 V2 Mg1 90.45(3) 2_655 . ?
Mg1 V2 Mg1 119.739(18) 11 . ?
Mg1 V2 Mg1 119.739(18) 12_545 . ?
O3 V2 Mg1 131.23(9) 2_655 11 ?
O3 V2 Mg1 131.23(9) 11 . ?
O3 V2 Mg1 131.23(9) . 12_545 ?
O3 V2 Mg1 100.21(9) 11 12_545 ?
O3 V2 Mg1 131.23(9) 12_545 2_655 ?
O3 V2 Mg1 92.94(9) 2_655 12_545 ?
O3 V2 Mg1 27.43(9) 12_545 12_545 ?
O3 V2 Mg1 92.94(9) . 11 ?
O3 V2 Mg1 100.21(9) . 2_655 ?
O3 V2 Mg1 92.94(9) 12_545 . ?
O3 V2 Mg1 27.43(9) 2_655 2_655 ?
O3 V2 Mg1 92.94(9) 11 2_655 ?
O3 V2 Mg1 100.21(9) 2_655 . ?
O3 V2 Mg1 100.21(9) 12_545 11 ?
O3 V2 Mg1 27.43(9) 11 11 ?
O3 V2 Mg1 27.43(8) . . ?
O3 V2 O3 119.43(17) 2_655 . ?
O3 V2 O3 104.73(8) 12_545 . ?
O3 V2 O3 119.43(17) 11 12_545 ?
O3 V2 O3 104.73(8) 11 . ?
O3 V2 O3 104.73(8) 11 2_655 ?
O3 V2 O3 104.73(8) 2_655 12_545 ?
Mg1 V1 Li1 70.641(14) 2_665 . ?
Mg1 V1 Li1 70.641(14) 2_665 5 ?
O1 V1 Mg1 50.57(9) . 2_665 ?
O1 V1 Mg1 50.57(9) 5 2_665 ?
O1 V1 O1 101.14(18) . 5 ?
O1 V1 Li1 45.75(9) 5 5 ?
O1 V1 Li1 106.06(9) . 5 ?
O1 V1 Li1 45.75(9) . . ?
O1 V1 Li1 106.07(9) 5 . ?
O2 V1 Mg1 119.45(9) . 2_665 ?
O2 V1 Mg1 119.45(9) 5 2_665 ?
O2 V1 O1 104.36(13) . . ?
O2 V1 O1 112.12(12) . 5 ?
O2 V1 O1 112.12(12) 5 . ?
O2 V1 O1 104.36(13) 5 5 ?
O2 V1 O2 121.10(18) 5 . ?
O2 V1 Li1 145.45(9) . 5 ?
O2 V1 Li1 60.15(9) . . ?
O2 V1 Li1 145.45(9) 5 . ?
O2 V1 Li1 60.15(9) 5 5 ?
Li1 V1 Li1 141.28(3) . 5 ?
Mg1 Mg2 Mg1 102.81(6) 2_755 . ?
Mg1 Mg2 Li1 128.48(4) 2_755 5_655 ?
Mg1 Mg2 Li1 128.48(4) . 5_645 ?
Mg1 Mg2 Li1 62.91(3) . 5_655 ?
Mg1 Mg2 Li1 62.91(3) 2_755 5_645 ?
O1 Mg2 Mg1 144.07(8) 7_654 . ?
O1 Mg2 Mg1 95.79(8) 8_554 . ?
O1 Mg2 Mg1 144.07(8) 8_554 2_755 ?
O1 Mg2 Mg1 95.79(8) 7_654 2_755 ?
O1 Mg2 O1 86.25(15) 7_654 8_554 ?
O1 Mg2 O2 89.64(10) 8_554 5_655 ?
O1 Mg2 O2 172.74(10) 7_654 5_655 ?
O1 Mg2 O2 89.64(10) 7_654 6 ?
O1 Mg2 O2 172.74(10) 8_554 6 ?
O1 Mg2 Li1 125.39(9) 7_654 5_655 ?
O1 Mg2 Li1 39.24(7) 8_554 5_655 ?
O1 Mg2 Li1 39.24(7) 7_654 5_645 ?
O1 Mg2 Li1 125.39(9) 8_554 5_645 ?
O2 Mg2 Mg1 84.05(9) 5_655 2_755 ?
O2 Mg2 Mg1 84.05(9) 6 . ?
O2 Mg2 Mg1 42.37(7) 6 2_755 ?
O2 Mg2 Mg1 42.37(7) 5_655 . ?
O2 Mg2 O2 95.04(16) 5_655 6 ?
O2 Mg2 Li1 51.10(7) 5_655 5_655 ?
O2 Mg2 Li1 143.97(9) 6 5_655 ?
O2 Mg2 Li1 51.10(7) 6 5_645 ?
O2 Mg2 Li1 143.97(9) 5_655 5_645 ?
O3 Mg2 Mg1 121.20(9) 2_755 . ?
O3 Mg2 Mg1 40.70(7) . . ?
O3 Mg2 Mg1 40.70(7) 2_755 2_755 ?
O3 Mg2 Mg1 121.19(9) . 2_755 ?
O3 Mg2 O1 103.43(10) . 7_654 ?
O3 Mg2 O1 92.80(10) 2_755 7_654 ?
O3 Mg2 O1 92.80(10) . 8_554 ?
O3 Mg2 O1 103.42(11) 2_755 8_554 ?
O3 Mg2 O2 82.73(10) 2_755 6 ?
O3 Mg2 O2 82.33(10) . 6 ?
O3 Mg2 O2 82.33(10) 2_755 5_655 ?
O3 Mg2 O2 82.73(10) . 5_655 ?
O3 Mg2 O3 157.80(16) 2_755 . ?
O3 Mg2 Li1 101.59(7) 2_755 5_655 ?
O3 Mg2 Li1 81.41(7) . 5_655 ?
O3 Mg2 Li1 81.41(7) 2_755 5_645 ?
O3 Mg2 Li1 101.59(7) . 5_645 ?
Li1 Mg2 Li1 164.62(5) 5_645 5_655 ?
V2 Mg1 V2 120.81(5) . 5_655 ?
V2 Mg1 Li1 119.198(4) . . ?
V2 Mg1 Li1 91.344(8) 5_655 . ?
V1 Mg1 V2 119.59(3) 2_665 . ?
V1 Mg1 V2 119.59(3) 2_665 5_655 ?
V1 Mg1 Mg2 122.94(3) 2_665 5_655 ?
V1 Mg1 Mg2 122.94(3) 2_665 . ?
V1 Mg1 Li1 58.82(3) 2_665 . ?
Mg2 Mg1 V2 65.07(3) 5_655 5_655 ?
Mg2 Mg1 V2 65.07(3) . . ?
Mg2 Mg1 V2 83.37(4) . 5_655 ?
Mg2 Mg1 V2 83.37(4) 5_655 . ?
Mg2 Mg1 Mg2 114.13(6) . 5_655 ?
Mg2 Mg1 Li1 174.55(3) . . ?
Mg2 Mg1 Li1 64.368(15) 5_655 . ?
O1 Mg1 V2 151.44(8) 2_665 . ?
O1 Mg1 V2 84.34(7) 2_665 5_655 ?
O1 Mg1 V2 151.44(8) 6_565 5_655 ?
O1 Mg1 V2 84.34(7) 6_565 . ?
O1 Mg1 V1 37.86(7) 6_565 2_665 ?
O1 Mg1 V1 37.86(7) 2_665 2_665 ?
O1 Mg1 Mg2 136.98(7) 2_665 . ?
O1 Mg1 Mg2 136.98(7) 6_565 5_655 ?
O1 Mg1 Mg2 97.32(7) 6_565 . ?
O1 Mg1 Mg2 97.31(7) 2_665 5_655 ?
O1 Mg1 O1 75.73(15) 2_665 6_565 ?
O1 Mg1 Li1 86.70(8) 6_565 . ?
O1 Mg1 Li1 40.55(7) 2_665 . ?
O2 Mg1 V2 68.49(8) . . ?
O2 Mg1 V2 68.49(8) 5_655 5_655 ?
O2 Mg1 V2 108.59(8) 5_655 . ?
O2 Mg1 V2 108.59(8) . 5_655 ?
O2 Mg1 V1 92.79(9) . 2_665 ?
O2 Mg1 V1 92.78(9) 5_655 2_665 ?
O2 Mg1 Mg2 131.10(10) . . ?
O2 Mg1 Mg2 131.10(10) 5_655 5_655 ?
O2 Mg1 Mg2 44.75(7) . 5_655 ?
O2 Mg1 Mg2 44.75(7) 5_655 . ?
O2 Mg1 O1 91.87(11) . 2_665 ?
O2 Mg1 O1 92.53(10) . 6_565 ?
O2 Mg1 O1 92.53(11) 5_655 2_665 ?
O2 Mg1 O1 91.87(11) 5_655 6_565 ?
O2 Mg1 O2 174.43(18) . 5_655 ?
O2 Mg1 Li1 131.75(8) 5_655 . ?
O2 Mg1 Li1 52.00(8) . . ?
O3 Mg1 V2 23.10(7) 5_655 5_655 ?
O3 Mg1 V2 106.42(9) . 5_655 ?
O3 Mg1 V2 106.42(10) 5_655 . ?
O3 Mg1 V2 23.10(7) . . ?
O3 Mg1 V1 130.18(8) . 2_665 ?
O3 Mg1 V1 130.17(8) 5_655 2_665 ?
O3 Mg1 Mg2 92.17(9) . 5_655 ?
O3 Mg1 Mg2 42.33(8) 5_655 5_655 ?
O3 Mg1 Mg2 92.17(9) 5_655 . ?
O3 Mg1 Mg2 42.33(8) . . ?
O3 Mg1 O1 168.00(12) 5_655 6_565 ?
O3 Mg1 O1 168.00(12) . 2_665 ?
O3 Mg1 O1 92.32(10) 5_655 2_665 ?
O3 Mg1 O1 92.32(10) . 6_565 ?
O3 Mg1 O2 86.71(11) 5_655 . ?
O3 Mg1 O2 89.69(11) 5_655 5_655 ?
O3 Mg1 O2 89.69(11) . . ?
O3 Mg1 O2 86.71(11) . 5_655 ?
O3 Mg1 O3 99.65(17) . 5_655 ?
O3 Mg1 Li1 83.39(7) 5_655 . ?
O3 Mg1 Li1 141.53(8) . . ?
V1 O1 Mg2 130.01(15) . 15_464 ?
V1 O1 Mg1 91.57(12) . 2_665 ?
V1 O1 Li1 101.35(12) . . ?
Mg2 O1 Mg1 123.35(13) 15_464 2_665 ?
Mg2 O1 Li1 104.78(11) 15_464 . ?
Mg1 O1 Li1 101.10(10) 2_665 . ?
V1 O2 Mg2 130.35(13) . 5_655 ?
V1 O2 Mg1 136.65(15) . . ?
Mg1 O2 Mg2 92.88(10) . 5_655 ?
V2 O3 Mg2 132.26(14) . . ?
V2 O3 Mg1 129.47(14) . . ?
Mg1 O3 Mg2 96.97(11) . . ?
V1 Li1 V1 125.729(9) 3_566 2_665 ?
V1 Li1 V1 125.729(8) . 3_566 ?
V1 Li1 V1 80.334(14) . 2_665 ?
V1 Li1 V1 125.729(9) 4_656 2_665 ?
V1 Li1 V1 80.334(14) 3_566 4_656 ?
V1 Li1 V1 125.730(8) . 4_656 ?
V1 Li1 Mg1 50.53(3) 2_665 . ?
V1 Li1 Mg1 169.214(17) 3_566 . ?
V1 Li1 Mg1 94.40(2) 4_656 . ?
V1 Li1 Mg1 50.53(3) 3_566 4_656 ?
V1 Li1 Mg1 169.214(17) 2_665 3_566 ?
V1 Li1 Mg1 64.943(9) 2_665 2_665 ?
V1 Li1 Mg1 64.943(9) 3_566 3_566 ?
V1 Li1 Mg1 169.213(17) . 4_656 ?
V1 Li1 Mg1 94.40(2) . 3_566 ?
V1 Li1 Mg1 50.53(3) 4_656 3_566 ?
V1 Li1 Mg1 64.943(10) 4_656 4_656 ?
V1 Li1 Mg1 64.943(10) . . ?
V1 Li1 Mg1 50.53(3) . 2_665 ?
V1 Li1 Mg1 94.40(2) 3_566 2_665 ?
V1 Li1 Mg1 169.214(17) 4_656 2_665 ?
V1 Li1 Mg1 94.40(2) 2_665 4_656 ?
Mg1 Li1 Mg1 92.26(3) . 2_665 ?
Mg1 Li1 Mg1 118.701(18) . 4_656 ?
Mg1 Li1 Mg1 92.27(3) 4_656 3_566 ?
Mg1 Li1 Mg1 118.701(17) 2_665 3_566 ?
Mg1 Li1 Mg1 118.701(18) 4_656 2_665 ?
Mg1 Li1 Mg1 118.701(17) . 3_566 ?
O1 Li1 V1 96.68(6) . 2_665 ?
O1 Li1 V1 131.99(7) . 4_656 ?
O1 Li1 V1 131.99(7) 4_656 2_665 ?
O1 Li1 V1 131.99(7) 3_566 . ?
O1 Li1 V1 96.68(6) 2_665 . ?
O1 Li1 V1 93.12(7) . 3_566 ?
O1 Li1 V1 93.12(7) 3_566 2_665 ?
O1 Li1 V1 96.68(6) 3_566 4_656 ?
O1 Li1 V1 32.90(7) 4_656 4_656 ?
O1 Li1 V1 32.90(7) 2_665 2_665 ?
O1 Li1 V1 32.90(7) . . ?
O1 Li1 V1 93.12(7) 4_656 . ?
O1 Li1 V1 32.90(7) 3_566 3_566 ?
O1 Li1 V1 93.12(7) 2_665 4_656 ?
O1 Li1 V1 96.68(6) 4_656 3_566 ?
O1 Li1 V1 131.99(7) 2_665 3_566 ?
O1 Li1 Mg1 38.35(7) 2_665 . ?
O1 Li1 Mg1 38.35(7) . 2_665 ?
O1 Li1 Mg1 140.33(7) 3_566 . ?
O1 Li1 Mg1 140.33(7) 2_665 3_566 ?
O1 Li1 Mg1 140.33(7) 4_656 2_665 ?
O1 Li1 Mg1 83.46(7) 4_656 . ?
O1 Li1 Mg1 97.37(6) 4_656 4_656 ?
O1 Li1 Mg1 38.35(7) 4_656 3_566 ?
O1 Li1 Mg1 83.47(7) . 3_566 ?
O1 Li1 Mg1 97.37(6) . . ?
O1 Li1 Mg1 97.37(6) 3_566 3_566 ?
O1 Li1 Mg1 83.46(7) 2_665 4_656 ?
O1 Li1 Mg1 97.37(6) 2_665 2_665 ?
O1 Li1 Mg1 38.35(7) 3_566 4_656 ?
O1 Li1 Mg1 83.46(7) 3_566 2_665 ?
O1 Li1 Mg1 140.33(7) . 4_656 ?
O1 Li1 O1 123.51(13) 3_566 4_656 ?
O1 Li1 O1 102.94(5) 4_656 2_665 ?
O1 Li1 O1 102.94(6) 4_656 . ?
O1 Li1 O1 123.51(13) 2_665 . ?
O1 Li1 O1 102.94(5) 3_566 . ?
O1 Li1 O1 102.94(6) 3_566 2_665 ?
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
V2 Mg1 3.3665(9) 12_545 ?
V2 Mg1 3.3665(9) . ?
V2 Mg1 3.3665(9) 2_655 ?
V2 Mg1 3.3665(9) 11 ?
V2 O3 1.711(3) 11 ?
V2 O3 1.711(3) 12_545 ?
V2 O3 1.711(3) . ?
V2 O3 1.711(3) 2_655 ?
V1 Mg1 2.800(2) 2_665 ?
V1 O1 1.719(3) 5 ?
V1 O1 1.719(3) . ?
V1 O2 1.714(2) 5 ?
V1 O2 1.715(2) . ?
V1 Li1 3.1028(4) . ?
V1 Li1 3.1028(4) 5 ?
Mg2 Mg1 3.0577(15) . ?
Mg2 Mg1 3.0577(15) 2_755 ?
Mg2 O1 2.105(3) 8_554 ?
Mg2 O1 2.105(3) 7_654 ?
Mg2 O2 2.155(3) 6 ?
Mg2 O2 2.155(3) 5_655 ?
Mg2 O3 2.074(3) 2_755 ?
Mg2 O3 2.074(3) . ?
Mg2 Li1 3.4648(4) 5_645 ?
Mg2 Li1 3.4648(4) 5_655 ?
Mg1 O1 2.163(3) 6_565 ?
Mg1 O1 2.163(3) 2_665 ?
Mg1 O2 2.063(2) 5_655 ?
Mg1 O2 2.063(2) . ?
Mg1 O3 2.009(3) 5_655 ?
Mg1 O3 2.009(3) . ?
Mg1 Li1 3.4215(9) . ?
O1 Li1 2.267(3) . ?
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
Mg1 V2 O3 Mg2 -88.76(19) 12_545 . . . ?
Mg1 V2 O3 Mg2 4.42(18) 11 . . . ?
Mg1 V2 O3 Mg2 125.35(17) 2_655 . . . ?
Mg1 V2 O3 Mg2 -163.9(3) . . . . ?
Mg1 V2 O3 Mg1 -70.76(19) 2_655 . . . ?
Mg1 V2 O3 Mg1 75.1(2) 12_545 . . . ?
Mg1 V2 O3 Mg1 168.31(17) 11 . . . ?
Mg1 V1 O1 Mg2 137.8(2) 2_665 . . 15_464 ?
Mg1 V1 O1 Li1 -101.65(12) 2_665 . . . ?
Mg1 V1 O2 Mg2 127.77(15) 2_665 . . 5_655 ?
Mg1 V1 O2 Mg1 -47.2(2) 2_665 . . . ?
O1 V1 O1 Mg2 137.8(2) 5 . . 15_464 ?
O1 V1 O1 Mg1 0.000(0) 5 . . 2_665 ?
O1 V1 O1 Li1 -101.65(12) 5 . . . ?
O1 V1 O2 Mg2 75.2(2) . . . 5_655 ?
O1 V1 O2 Mg2 -176.13(17) 5 . . 5_655 ?
O1 V1 O2 Mg1 8.9(3) 5 . . . ?
O1 V1 O2 Mg1 -99.7(2) . . . . ?
O2 V1 O1 Mg2 27.2(2) 5 . . 15_464 ?
O2 V1 O1 Mg2 -105.66(19) . . . 15_464 ?
O2 V1 O1 Mg1 -110.66(12) 5 . . 2_665 ?
O2 V1 O1 Mg1 116.52(11) . . . 2_665 ?
O2 V1 O1 Li1 147.69(11) 5 . . . ?
O2 V1 O1 Li1 14.88(14) . . . . ?
O2 V1 O2 Mg2 -52.23(15) 5 . . 5_655 ?
O2 V1 O2 Mg1 132.8(2) 5 . . . ?
O3 V2 O3 Mg2 29.5(2) 11 . . . ?
O3 V2 O3 Mg2 146.3(2) 2_655 . . . ?
O3 V2 O3 Mg2 -96.9(2) 12_545 . . . ?
O3 V2 O3 Mg1 -49.81(15) 2_655 . . . ?
O3 V2 O3 Mg1 -166.6(2) 11 . . . ?
O3 V2 O3 Mg1 66.95(10) 12_545 . . . ?
Li1 V1 O1 Mg2 90.93(18) 5 . . 15_464 ?
Li1 V1 O1 Mg2 -120.5(2) . . . 15_464 ?
Li1 V1 O1 Mg1 -46.89(9) 5 . . 2_665 ?
Li1 V1 O1 Mg1 101.65(12) . . . 2_665 ?
Li1 V1 O1 Li1 -148.54(7) 5 . . . ?
Li1 V1 O2 Mg2 87.49(18) . . . 5_655 ?
Li1 V1 O2 Mg2 -133.68(13) 5 . . 5_655 ?
Li1 V1 O2 Mg1 51.3(3) 5 . . . ?
Li1 V1 O2 Mg1 -87.5(2) . . . . ?
