The material structure described by Li3V2F12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(4), one F(5), and one F(6) atom. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. is represented by the CIF card [CIF]
data_Li3V2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.528
_cell_length_b   5.318
_cell_length_c   10.483
_cell_angle_alpha   80.214
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   578.451
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.327  0.397  0.121  1.0
  Li  Li3  1  0.173  0.397  0.621  1.0
  Li  Li4  1  0.827  0.603  0.379  1.0
  Li  Li5  1  0.673  0.603  0.879  1.0
  V  V6  1  0.650  0.259  0.192  1.0
  V  V7  1  0.850  0.259  0.692  1.0
  V  V8  1  0.150  0.741  0.308  1.0
  V  V9  1  0.350  0.741  0.808  1.0
  F  F10  1  0.088  0.003  0.372  1.0
  F  F11  1  0.793  0.083  0.250  1.0
  F  F12  1  0.573  0.147  0.356  1.0
  F  F13  1  0.412  0.003  0.872  1.0
  F  F14  1  0.707  0.083  0.750  1.0
  F  F15  1  0.726  0.396  0.035  1.0
  F  F16  1  0.927  0.147  0.856  1.0
  F  F17  1  0.498  0.436  0.143  1.0
  F  F18  1  0.208  0.459  0.243  1.0
  F  F19  1  0.774  0.396  0.535  1.0
  F  F20  1  0.708  0.541  0.257  1.0
  F  F21  1  0.002  0.436  0.643  1.0
  F  F22  1  0.998  0.564  0.357  1.0
  F  F23  1  0.292  0.459  0.743  1.0
  F  F24  1  0.226  0.604  0.465  1.0
  F  F25  1  0.792  0.541  0.757  1.0
  F  F26  1  0.502  0.564  0.857  1.0
  F  F27  1  0.073  0.853  0.144  1.0
  F  F28  1  0.274  0.604  0.965  1.0
  F  F29  1  0.293  0.917  0.250  1.0
  F  F30  1  0.588  0.997  0.128  1.0
  F  F31  1  0.427  0.853  0.644  1.0
  F  F32  1  0.207  0.917  0.750  1.0
  F  F33  1  0.912  0.997  0.628  1.0
[/CIF]
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The material structure described by Li3V2F12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(4), one F(5), and one F(6) atom. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. is represented by the CIF card [CIF]
data_Li3V2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.528
_cell_length_b   5.318
_cell_length_c   10.483
_cell_angle_alpha   80.214
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   578.451
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.327  0.397  0.121  1.0
  Li  Li3  1  0.173  0.397  0.621  1.0
  Li  Li4  1  0.827  0.603  0.379  1.0
  Li  Li5  1  0.673  0.603  0.879  1.0
  V  V6  1  0.650  0.259  0.192  1.0
  V  V7  1  0.850  0.259  0.692  1.0
  V  V8  1  0.150  0.741  0.308  1.0
  V  V9  1  0.350  0.741  0.808  1.0
  F  F10  1  0.088  0.003  0.372  1.0
  F  F11  1  0.793  0.083  0.250  1.0
  F  F12  1  0.573  0.147  0.356  1.0
  F  F13  1  0.412  0.003  0.872  1.0
  F  F14  1  0.707  0.083  0.750  1.0
  F  F15  1  0.726  0.396  0.035  1.0
  F  F16  1  0.927  0.147  0.856  1.0
  F  F17  1  0.498  0.436  0.143  1.0
  F  F18  1  0.208  0.459  0.243  1.0
  F  F19  1  0.774  0.396  0.535  1.0
  F  F20  1  0.708  0.541  0.257  1.0
  F  F21  1  0.002  0.436  0.643  1.0
  F  F22  1  0.998  0.564  0.357  1.0
  F  F23  1  0.292  0.459  0.743  1.0
  F  F24  1  0.226  0.604  0.465  1.0
  F  F25  1  0.792  0.541  0.757  1.0
  F  F26  1  0.502  0.564  0.857  1.0
  F  F27  1  0.073  0.853  0.144  1.0
  F  F28  1  0.274  0.604  0.965  1.0
  F  F29  1  0.293  0.917  0.250  1.0
  F  F30  1  0.588  0.997  0.128  1.0
  F  F31  1  0.427  0.853  0.644  1.0
  F  F32  1  0.207  0.917  0.750  1.0
  F  F33  1  0.912  0.997  0.628  1.0
[/CIF]
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