The material described by LiVOF3 crystallizes in the monoclinic C2 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 in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. V(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-42°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.025
_cell_length_b   7.025
_cell_length_c   4.726
_cell_angle_alpha   70.867
_cell_angle_beta   70.867
_cell_angle_gamma   39.339
_symmetry_Int_Tables_number   1
_cell_volume   138.601
_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  0.747  0.253  0.500  1.0
  Li  Li1  1  0.251  0.749  0.000  1.0
  V  V2  1  0.582  0.032  0.217  1.0
  V  V3  1  0.968  0.418  0.783  1.0
  O  O4  1  0.830  0.770  0.476  1.0
  O  O5  1  0.230  0.170  0.524  1.0
  F  F6  1  0.466  0.374  0.282  1.0
  F  F7  1  0.868  0.970  0.872  1.0
  F  F8  1  0.266  0.339  0.926  1.0
  F  F9  1  0.626  0.534  0.718  1.0
  F  F10  1  0.661  0.734  0.074  1.0
  F  F11  1  0.030  0.132  0.128  1.0
[/CIF]
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The material described by LiVOF3 crystallizes in the monoclinic C2 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 in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. V(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-42°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.025
_cell_length_b   7.025
_cell_length_c   4.726
_cell_angle_alpha   70.867
_cell_angle_beta   70.867
_cell_angle_gamma   39.339
_symmetry_Int_Tables_number   1
_cell_volume   138.601
_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  0.747  0.253  0.500  1.0
  Li  Li1  1  0.251  0.749  0.000  1.0
  V  V2  1  0.582  0.032  0.217  1.0
  V  V3  1  0.968  0.418  0.783  1.0
  O  O4  1  0.830  0.770  0.476  1.0
  O  O5  1  0.230  0.170  0.524  1.0
  F  F6  1  0.466  0.374  0.282  1.0
  F  F7  1  0.868  0.970  0.872  1.0
  F  F8  1  0.266  0.339  0.926  1.0
  F  F9  1  0.626  0.534  0.718  1.0
  F  F10  1  0.661  0.734  0.074  1.0
  F  F11  1  0.030  0.132  0.128  1.0
[/CIF]
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