The material structure described by LiVF4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(4), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a T-shaped geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.480
_cell_length_b   5.565
_cell_length_c   6.037
_cell_angle_alpha   90.156
_cell_angle_beta   116.684
_cell_angle_gamma   91.791
_symmetry_Int_Tables_number   1
_cell_volume   164.370
_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  0.967  0.247  0.446  1.0
  Li  Li1  1  0.033  0.753  0.554  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.764  0.706  0.939  1.0
  F  F5  1  0.130  0.965  0.355  1.0
  F  F6  1  0.267  0.463  0.647  1.0
  F  F7  1  0.276  0.793  0.963  1.0
  F  F8  1  0.724  0.207  0.037  1.0
  F  F9  1  0.733  0.537  0.353  1.0
  F  F10  1  0.870  0.035  0.645  1.0
  F  F11  1  0.236  0.294  0.061  1.0
[/CIF]
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The material structure described by LiVF4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(4), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a T-shaped geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.480
_cell_length_b   5.565
_cell_length_c   6.037
_cell_angle_alpha   90.156
_cell_angle_beta   116.684
_cell_angle_gamma   91.791
_symmetry_Int_Tables_number   1
_cell_volume   164.370
_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  0.967  0.247  0.446  1.0
  Li  Li1  1  0.033  0.753  0.554  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.764  0.706  0.939  1.0
  F  F5  1  0.130  0.965  0.355  1.0
  F  F6  1  0.267  0.463  0.647  1.0
  F  F7  1  0.276  0.793  0.963  1.0
  F  F8  1  0.724  0.207  0.037  1.0
  F  F9  1  0.733  0.537  0.353  1.0
  F  F10  1  0.870  0.035  0.645  1.0
  F  F11  1  0.236  0.294  0.061  1.0
[/CIF]
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