The crystal structure described by LiVF5 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(5) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra and corners with two equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form VF6 octahedra that share corners with two equivalent V(2)F6 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the second V site, V(2) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are five 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 120 degrees geometry to one Li(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) atom. is represented by the CIF file [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.477
_cell_length_b   5.662
_cell_length_c   7.382
_cell_angle_alpha   104.774
_cell_angle_beta   99.490
_cell_angle_gamma   110.171
_symmetry_Int_Tables_number   1
_cell_volume   199.565
_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  0.326  0.699  0.768  1.0
  Li  Li1  1  0.674  0.301  0.232  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.271  0.339  0.621  1.0
  F  F5  1  0.765  0.156  0.421  1.0
  F  F6  1  0.235  0.844  0.579  1.0
  F  F7  1  0.976  0.316  0.119  1.0
  F  F8  1  0.114  0.978  0.262  1.0
  F  F9  1  0.729  0.661  0.379  1.0
  F  F10  1  0.368  0.192  0.026  1.0
  F  F11  1  0.632  0.808  0.974  1.0
  F  F12  1  0.886  0.022  0.738  1.0
  F  F13  1  0.024  0.684  0.881  1.0
[/CIF]
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The crystal structure described by LiVF5 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(5) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra and corners with two equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form VF6 octahedra that share corners with two equivalent V(2)F6 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the second V site, V(2) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are five 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 120 degrees geometry to one Li(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) atom. is represented by the CIF file [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.477
_cell_length_b   5.662
_cell_length_c   7.382
_cell_angle_alpha   104.774
_cell_angle_beta   99.490
_cell_angle_gamma   110.171
_symmetry_Int_Tables_number   1
_cell_volume   199.565
_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  0.326  0.699  0.768  1.0
  Li  Li1  1  0.674  0.301  0.232  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.271  0.339  0.621  1.0
  F  F5  1  0.765  0.156  0.421  1.0
  F  F6  1  0.235  0.844  0.579  1.0
  F  F7  1  0.976  0.316  0.119  1.0
  F  F8  1  0.114  0.978  0.262  1.0
  F  F9  1  0.729  0.661  0.379  1.0
  F  F10  1  0.368  0.192  0.026  1.0
  F  F11  1  0.632  0.808  0.974  1.0
  F  F12  1  0.886  0.022  0.738  1.0
  F  F13  1  0.024  0.684  0.881  1.0
[/CIF]
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