The material described by LiVF4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share edges with two equivalent V(1)F6 octahedra and edges with four equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a water-like geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   6.138
_cell_angle_alpha   125.215
_cell_angle_beta   119.497
_cell_angle_gamma   86.041
_symmetry_Int_Tables_number   1
_cell_volume   156.757
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.713  0.713  0.500  1.0
  F  F5  1  0.787  0.287  0.000  1.0
  F  F6  1  0.750  0.283  0.533  1.0
  F  F7  1  0.750  0.738  0.988  1.0
  F  F8  1  0.250  0.262  0.012  1.0
  F  F9  1  0.250  0.717  0.467  1.0
  F  F10  1  0.213  0.713  0.000  1.0
  F  F11  1  0.287  0.287  0.500  1.0
[/CIF]
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The material described by LiVF4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share edges with two equivalent V(1)F6 octahedra and edges with four equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a water-like geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   6.138
_cell_angle_alpha   125.215
_cell_angle_beta   119.497
_cell_angle_gamma   86.041
_symmetry_Int_Tables_number   1
_cell_volume   156.757
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.713  0.713  0.500  1.0
  F  F5  1  0.787  0.287  0.000  1.0
  F  F6  1  0.750  0.283  0.533  1.0
  F  F7  1  0.750  0.738  0.988  1.0
  F  F8  1  0.250  0.262  0.012  1.0
  F  F9  1  0.250  0.717  0.467  1.0
  F  F10  1  0.213  0.713  0.000  1.0
  F  F11  1  0.287  0.287  0.500  1.0
[/CIF]
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