The crystal structure described by LiVOF3 crystallizes in the orthorhombic Pnc2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and  an edgeedge with one V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent Li(2)O2F4 octahedra and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second V site, V(2) 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 Li(2)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.989
_cell_length_b   5.167
_cell_length_c   11.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.474
_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  0.500  0.500  0.242  1.0
  Li  Li1  1  0.500  0.500  0.649  1.0
  Li  Li2  1  0.500  0.000  0.742  1.0
  Li  Li3  1  0.500  0.000  0.149  1.0
  V  V4  1  0.000  0.500  0.072  1.0
  V  V5  1  0.500  0.500  0.937  1.0
  V  V6  1  0.000  0.000  0.572  1.0
  V  V7  1  0.500  0.000  0.437  1.0
  O  O8  1  0.306  0.697  0.045  1.0
  O  O9  1  0.306  0.803  0.545  1.0
  O  O10  1  0.694  0.197  0.545  1.0
  O  O11  1  0.694  0.303  0.045  1.0
  F  F12  1  0.363  0.706  0.811  1.0
  F  F13  1  0.812  0.709  0.179  1.0
  F  F14  1  0.815  0.719  0.947  1.0
  F  F15  1  0.815  0.781  0.447  1.0
  F  F16  1  0.812  0.791  0.679  1.0
  F  F17  1  0.363  0.794  0.311  1.0
  F  F18  1  0.637  0.206  0.311  1.0
  F  F19  1  0.188  0.209  0.679  1.0
  F  F20  1  0.185  0.219  0.447  1.0
  F  F21  1  0.185  0.281  0.947  1.0
  F  F22  1  0.188  0.291  0.179  1.0
  F  F23  1  0.637  0.294  0.811  1.0
[/CIF]
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The crystal structure described by LiVOF3 crystallizes in the orthorhombic Pnc2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and  an edgeedge with one V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent Li(2)O2F4 octahedra and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second V site, V(2) 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 Li(2)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.989
_cell_length_b   5.167
_cell_length_c   11.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.474
_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  0.500  0.500  0.242  1.0
  Li  Li1  1  0.500  0.500  0.649  1.0
  Li  Li2  1  0.500  0.000  0.742  1.0
  Li  Li3  1  0.500  0.000  0.149  1.0
  V  V4  1  0.000  0.500  0.072  1.0
  V  V5  1  0.500  0.500  0.937  1.0
  V  V6  1  0.000  0.000  0.572  1.0
  V  V7  1  0.500  0.000  0.437  1.0
  O  O8  1  0.306  0.697  0.045  1.0
  O  O9  1  0.306  0.803  0.545  1.0
  O  O10  1  0.694  0.197  0.545  1.0
  O  O11  1  0.694  0.303  0.045  1.0
  F  F12  1  0.363  0.706  0.811  1.0
  F  F13  1  0.812  0.709  0.179  1.0
  F  F14  1  0.815  0.719  0.947  1.0
  F  F15  1  0.815  0.781  0.447  1.0
  F  F16  1  0.812  0.791  0.679  1.0
  F  F17  1  0.363  0.794  0.311  1.0
  F  F18  1  0.637  0.206  0.311  1.0
  F  F19  1  0.188  0.209  0.679  1.0
  F  F20  1  0.185  0.219  0.447  1.0
  F  F21  1  0.185  0.281  0.947  1.0
  F  F22  1  0.188  0.291  0.179  1.0
  F  F23  1  0.637  0.294  0.811  1.0
[/CIF]
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