The crystal structure described by LiVOF4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) 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 120 degrees geometry to one Li(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.402
_cell_length_b   5.697
_cell_length_c   7.034
_cell_angle_alpha   104.481
_cell_angle_beta   96.259
_cell_angle_gamma   112.170
_symmetry_Int_Tables_number   1
_cell_volume   189.042
_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  0.668  0.311  0.747  1.0
  Li  Li1  1  0.332  0.689  0.253  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.917  0.018  0.247  1.0
  O  O5  1  0.083  0.982  0.753  1.0
  F  F6  1  0.766  0.151  0.941  1.0
  F  F7  1  0.037  0.690  0.388  1.0
  F  F8  1  0.717  0.663  0.891  1.0
  F  F9  1  0.369  0.190  0.517  1.0
  F  F10  1  0.631  0.810  0.483  1.0
  F  F11  1  0.283  0.337  0.109  1.0
  F  F12  1  0.963  0.310  0.612  1.0
  F  F13  1  0.234  0.849  0.059  1.0
[/CIF]
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The crystal structure described by LiVOF4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) 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 120 degrees geometry to one Li(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.402
_cell_length_b   5.697
_cell_length_c   7.034
_cell_angle_alpha   104.481
_cell_angle_beta   96.259
_cell_angle_gamma   112.170
_symmetry_Int_Tables_number   1
_cell_volume   189.042
_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  0.668  0.311  0.747  1.0
  Li  Li1  1  0.332  0.689  0.253  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.917  0.018  0.247  1.0
  O  O5  1  0.083  0.982  0.753  1.0
  F  F6  1  0.766  0.151  0.941  1.0
  F  F7  1  0.037  0.690  0.388  1.0
  F  F8  1  0.717  0.663  0.891  1.0
  F  F9  1  0.369  0.190  0.517  1.0
  F  F10  1  0.631  0.810  0.483  1.0
  F  F11  1  0.283  0.337  0.109  1.0
  F  F12  1  0.963  0.310  0.612  1.0
  F  F13  1  0.234  0.849  0.059  1.0
[/CIF]
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