The material described by LiV2F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. V(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with five equivalent V(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.834
_cell_length_b   8.834
_cell_length_c   5.476
_cell_angle_alpha   88.114
_cell_angle_beta   88.114
_cell_angle_gamma   31.281
_symmetry_Int_Tables_number   1
_cell_volume   221.803
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.149  0.638  0.795  1.0
  V  V3  1  0.638  0.149  0.295  1.0
  V  V4  1  0.362  0.851  0.705  1.0
  V  V5  1  0.851  0.362  0.205  1.0
  F  F6  1  0.358  0.497  0.101  1.0
  F  F7  1  0.497  0.358  0.601  1.0
  F  F8  1  0.792  0.926  0.987  1.0
  F  F9  1  0.926  0.792  0.487  1.0
  F  F10  1  0.379  0.206  0.306  1.0
  F  F11  1  0.206  0.379  0.806  1.0
  F  F12  1  0.794  0.621  0.194  1.0
  F  F13  1  0.621  0.794  0.694  1.0
  F  F14  1  0.074  0.208  0.513  1.0
  F  F15  1  0.208  0.074  0.013  1.0
  F  F16  1  0.503  0.642  0.399  1.0
  F  F17  1  0.642  0.503  0.899  1.0
  F  F18  1  0.108  0.892  0.750  1.0
  F  F19  1  0.892  0.108  0.250  1.0
[/CIF]
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The material described by LiV2F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. V(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with five equivalent V(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.834
_cell_length_b   8.834
_cell_length_c   5.476
_cell_angle_alpha   88.114
_cell_angle_beta   88.114
_cell_angle_gamma   31.281
_symmetry_Int_Tables_number   1
_cell_volume   221.803
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.149  0.638  0.795  1.0
  V  V3  1  0.638  0.149  0.295  1.0
  V  V4  1  0.362  0.851  0.705  1.0
  V  V5  1  0.851  0.362  0.205  1.0
  F  F6  1  0.358  0.497  0.101  1.0
  F  F7  1  0.497  0.358  0.601  1.0
  F  F8  1  0.792  0.926  0.987  1.0
  F  F9  1  0.926  0.792  0.487  1.0
  F  F10  1  0.379  0.206  0.306  1.0
  F  F11  1  0.206  0.379  0.806  1.0
  F  F12  1  0.794  0.621  0.194  1.0
  F  F13  1  0.621  0.794  0.694  1.0
  F  F14  1  0.074  0.208  0.513  1.0
  F  F15  1  0.208  0.074  0.013  1.0
  F  F16  1  0.503  0.642  0.399  1.0
  F  F17  1  0.642  0.503  0.899  1.0
  F  F18  1  0.108  0.892  0.750  1.0
  F  F19  1  0.892  0.108  0.250  1.0
[/CIF]
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