The structure described by LiVF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent V(1)F7 pentagonal bipyramids, and edges with two equivalent V(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. V(1) is bonded to one F(3), two equivalent F(2), and four equivalent F(1) atoms to form distorted VF7 pentagonal bipyramids that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent V(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 6-30°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   5.257
_cell_length_c   6.795
_cell_angle_alpha   72.002
_cell_angle_beta   72.002
_cell_angle_gamma   75.318
_symmetry_Int_Tables_number   1
_cell_volume   167.262
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.555  0.445  0.250  1.0
  V  V3  1  0.445  0.555  0.750  1.0
  F  F4  1  0.337  0.676  0.059  1.0
  F  F5  1  0.300  0.218  0.361  1.0
  F  F6  1  0.842  0.158  0.250  1.0
  F  F7  1  0.782  0.700  0.139  1.0
  F  F8  1  0.324  0.663  0.441  1.0
  F  F9  1  0.676  0.337  0.559  1.0
  F  F10  1  0.218  0.300  0.861  1.0
  F  F11  1  0.158  0.842  0.750  1.0
  F  F12  1  0.700  0.782  0.639  1.0
  F  F13  1  0.663  0.324  0.941  1.0
[/CIF]
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The structure described by LiVF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent V(1)F7 pentagonal bipyramids, and edges with two equivalent V(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. V(1) is bonded to one F(3), two equivalent F(2), and four equivalent F(1) atoms to form distorted VF7 pentagonal bipyramids that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent V(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 6-30°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   5.257
_cell_length_c   6.795
_cell_angle_alpha   72.002
_cell_angle_beta   72.002
_cell_angle_gamma   75.318
_symmetry_Int_Tables_number   1
_cell_volume   167.262
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.555  0.445  0.250  1.0
  V  V3  1  0.445  0.555  0.750  1.0
  F  F4  1  0.337  0.676  0.059  1.0
  F  F5  1  0.300  0.218  0.361  1.0
  F  F6  1  0.842  0.158  0.250  1.0
  F  F7  1  0.782  0.700  0.139  1.0
  F  F8  1  0.324  0.663  0.441  1.0
  F  F9  1  0.676  0.337  0.559  1.0
  F  F10  1  0.218  0.300  0.861  1.0
  F  F11  1  0.158  0.842  0.750  1.0
  F  F12  1  0.700  0.782  0.639  1.0
  F  F13  1  0.663  0.324  0.941  1.0
[/CIF]
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