The structure described by LiVF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) 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_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   5.148
_cell_length_c   7.424
_cell_angle_alpha   68.633
_cell_angle_beta   68.635
_cell_angle_gamma   75.512
_symmetry_Int_Tables_number   1
_cell_volume   169.032
_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  0.471  0.529  0.750  1.0
  Li  Li1  1  0.529  0.471  0.250  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.254  0.689  0.959  1.0
  F  F5  1  0.311  0.746  0.541  1.0
  F  F6  1  0.795  0.713  0.633  1.0
  F  F7  1  0.921  0.079  0.750  1.0
  F  F8  1  0.287  0.205  0.867  1.0
  F  F9  1  0.713  0.795  0.133  1.0
  F  F10  1  0.079  0.921  0.250  1.0
  F  F11  1  0.205  0.287  0.367  1.0
  F  F12  1  0.689  0.254  0.459  1.0
  F  F13  1  0.746  0.311  0.041  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) and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) 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_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   5.148
_cell_length_c   7.424
_cell_angle_alpha   68.633
_cell_angle_beta   68.635
_cell_angle_gamma   75.512
_symmetry_Int_Tables_number   1
_cell_volume   169.032
_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  0.471  0.529  0.750  1.0
  Li  Li1  1  0.529  0.471  0.250  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.254  0.689  0.959  1.0
  F  F5  1  0.311  0.746  0.541  1.0
  F  F6  1  0.795  0.713  0.633  1.0
  F  F7  1  0.921  0.079  0.750  1.0
  F  F8  1  0.287  0.205  0.867  1.0
  F  F9  1  0.713  0.795  0.133  1.0
  F  F10  1  0.079  0.921  0.250  1.0
  F  F11  1  0.205  0.287  0.367  1.0
  F  F12  1  0.689  0.254  0.459  1.0
  F  F13  1  0.746  0.311  0.041  1.0
[/CIF]
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