The material structure described by LiVF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 25-64°. In the second Li site, Li(2) is bonded to two equivalent F(2) and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra and corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 23-61°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(3), two equivalent F(2), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with two equivalent V(2)F6 octahedra. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form distorted VF6 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form edge-sharing FLiV3 tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees 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(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.007
_cell_length_b   7.007
_cell_length_c   7.197
_cell_angle_alpha   75.662
_cell_angle_beta   75.662
_cell_angle_gamma   83.143
_symmetry_Int_Tables_number   1
_cell_volume   331.068
_cell_formula_units_Z   4
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  0.723  0.723  0.392  1.0
  Li  Li1  1  0.748  0.252  0.000  1.0
  Li  Li2  1  0.252  0.748  0.000  1.0
  Li  Li3  1  0.277  0.277  0.608  1.0
  V  V4  1  0.789  0.789  0.864  1.0
  V  V5  1  0.809  0.191  0.500  1.0
  V  V6  1  0.191  0.809  0.500  1.0
  V  V7  1  0.211  0.211  0.136  1.0
  F  F8  1  0.862  0.862  0.548  1.0
  F  F9  1  0.804  0.513  0.888  1.0
  F  F10  1  0.513  0.804  0.888  1.0
  F  F11  1  0.806  0.806  0.118  1.0
  F  F12  1  0.463  0.804  0.480  1.0
  F  F13  1  0.804  0.463  0.480  1.0
  F  F14  1  0.800  0.100  0.784  1.0
  F  F15  1  0.100  0.800  0.784  1.0
  F  F16  1  0.900  0.200  0.216  1.0
  F  F17  1  0.200  0.900  0.216  1.0
  F  F18  1  0.196  0.537  0.520  1.0
  F  F19  1  0.537  0.196  0.520  1.0
  F  F20  1  0.194  0.194  0.882  1.0
  F  F21  1  0.487  0.196  0.112  1.0
  F  F22  1  0.196  0.487  0.112  1.0
  F  F23  1  0.138  0.138  0.452  1.0
[/CIF]
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The material structure described by LiVF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 25-64°. In the second Li site, Li(2) is bonded to two equivalent F(2) and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra and corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 23-61°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(3), two equivalent F(2), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with two equivalent V(2)F6 octahedra. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form distorted VF6 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form edge-sharing FLiV3 tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees 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(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.007
_cell_length_b   7.007
_cell_length_c   7.197
_cell_angle_alpha   75.662
_cell_angle_beta   75.662
_cell_angle_gamma   83.143
_symmetry_Int_Tables_number   1
_cell_volume   331.068
_cell_formula_units_Z   4
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  0.723  0.723  0.392  1.0
  Li  Li1  1  0.748  0.252  0.000  1.0
  Li  Li2  1  0.252  0.748  0.000  1.0
  Li  Li3  1  0.277  0.277  0.608  1.0
  V  V4  1  0.789  0.789  0.864  1.0
  V  V5  1  0.809  0.191  0.500  1.0
  V  V6  1  0.191  0.809  0.500  1.0
  V  V7  1  0.211  0.211  0.136  1.0
  F  F8  1  0.862  0.862  0.548  1.0
  F  F9  1  0.804  0.513  0.888  1.0
  F  F10  1  0.513  0.804  0.888  1.0
  F  F11  1  0.806  0.806  0.118  1.0
  F  F12  1  0.463  0.804  0.480  1.0
  F  F13  1  0.804  0.463  0.480  1.0
  F  F14  1  0.800  0.100  0.784  1.0
  F  F15  1  0.100  0.800  0.784  1.0
  F  F16  1  0.900  0.200  0.216  1.0
  F  F17  1  0.200  0.900  0.216  1.0
  F  F18  1  0.196  0.537  0.520  1.0
  F  F19  1  0.537  0.196  0.520  1.0
  F  F20  1  0.194  0.194  0.882  1.0
  F  F21  1  0.487  0.196  0.112  1.0
  F  F22  1  0.196  0.487  0.112  1.0
  F  F23  1  0.138  0.138  0.452  1.0
[/CIF]
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