The compound described by LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent V(1) atoms to form distorted corner-sharing FLi2V2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiVF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.011
_cell_length_b   5.372
_cell_length_c   8.909
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.844
_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  0.250  0.190  1.0
  Li  Li1  1  0.500  0.750  0.810  1.0
  Li  Li2  1  0.000  0.750  0.690  1.0
  Li  Li3  1  0.000  0.250  0.310  1.0
  V  V4  1  0.500  0.750  0.405  1.0
  V  V5  1  0.500  0.250  0.595  1.0
  V  V6  1  0.000  0.750  0.095  1.0
  V  V7  1  0.000  0.250  0.905  1.0
  F  F8  1  0.282  0.915  0.585  1.0
  F  F9  1  0.282  0.415  0.415  1.0
  F  F10  1  0.250  0.448  0.750  1.0
  F  F11  1  0.250  0.948  0.250  1.0
  F  F12  1  0.218  0.915  0.915  1.0
  F  F13  1  0.218  0.415  0.085  1.0
  F  F14  1  0.782  0.085  0.085  1.0
  F  F15  1  0.782  0.585  0.915  1.0
  F  F16  1  0.750  0.052  0.750  1.0
  F  F17  1  0.750  0.552  0.250  1.0
  F  F18  1  0.718  0.085  0.415  1.0
  F  F19  1  0.718  0.585  0.585  1.0
[/CIF]
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The compound described by LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent V(1) atoms to form distorted corner-sharing FLi2V2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiVF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.011
_cell_length_b   5.372
_cell_length_c   8.909
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.844
_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  0.250  0.190  1.0
  Li  Li1  1  0.500  0.750  0.810  1.0
  Li  Li2  1  0.000  0.750  0.690  1.0
  Li  Li3  1  0.000  0.250  0.310  1.0
  V  V4  1  0.500  0.750  0.405  1.0
  V  V5  1  0.500  0.250  0.595  1.0
  V  V6  1  0.000  0.750  0.095  1.0
  V  V7  1  0.000  0.250  0.905  1.0
  F  F8  1  0.282  0.915  0.585  1.0
  F  F9  1  0.282  0.415  0.415  1.0
  F  F10  1  0.250  0.448  0.750  1.0
  F  F11  1  0.250  0.948  0.250  1.0
  F  F12  1  0.218  0.915  0.915  1.0
  F  F13  1  0.218  0.415  0.085  1.0
  F  F14  1  0.782  0.085  0.085  1.0
  F  F15  1  0.782  0.585  0.915  1.0
  F  F16  1  0.750  0.052  0.750  1.0
  F  F17  1  0.750  0.552  0.250  1.0
  F  F18  1  0.718  0.085  0.415  1.0
  F  F19  1  0.718  0.585  0.585  1.0
[/CIF]
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