The material structure described by LiVF5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. V(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) 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 27°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a linear 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 two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.769
_cell_length_b   7.314
_cell_length_c   7.631
_cell_angle_alpha   89.129
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.752
_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  0.259  0.749  0.963  1.0
  Li  Li1  1  0.241  0.749  0.463  1.0
  Li  Li2  1  0.759  0.251  0.537  1.0
  Li  Li3  1  0.741  0.251  0.037  1.0
  V  V4  1  0.764  0.745  0.609  1.0
  V  V5  1  0.736  0.745  0.109  1.0
  V  V6  1  0.264  0.255  0.891  1.0
  V  V7  1  0.236  0.255  0.391  1.0
  F  F8  1  0.249  0.005  0.895  1.0
  F  F9  1  0.251  0.005  0.395  1.0
  F  F10  1  0.683  0.748  0.857  1.0
  F  F11  1  0.817  0.748  0.357  1.0
  F  F12  1  0.037  0.760  0.648  1.0
  F  F13  1  0.463  0.760  0.148  1.0
  F  F14  1  0.498  0.727  0.557  1.0
  F  F15  1  0.002  0.727  0.057  1.0
  F  F16  1  0.294  0.503  0.876  1.0
  F  F17  1  0.206  0.503  0.376  1.0
  F  F18  1  0.794  0.497  0.624  1.0
  F  F19  1  0.706  0.497  0.124  1.0
  F  F20  1  0.998  0.273  0.943  1.0
  F  F21  1  0.502  0.273  0.443  1.0
  F  F22  1  0.537  0.240  0.852  1.0
  F  F23  1  0.963  0.240  0.352  1.0
  F  F24  1  0.183  0.252  0.643  1.0
  F  F25  1  0.317  0.252  0.143  1.0
  F  F26  1  0.749  0.995  0.605  1.0
  F  F27  1  0.751  0.995  0.105  1.0
[/CIF]
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The material structure described by LiVF5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. V(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) 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 27°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a linear 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 two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.769
_cell_length_b   7.314
_cell_length_c   7.631
_cell_angle_alpha   89.129
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.752
_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  0.259  0.749  0.963  1.0
  Li  Li1  1  0.241  0.749  0.463  1.0
  Li  Li2  1  0.759  0.251  0.537  1.0
  Li  Li3  1  0.741  0.251  0.037  1.0
  V  V4  1  0.764  0.745  0.609  1.0
  V  V5  1  0.736  0.745  0.109  1.0
  V  V6  1  0.264  0.255  0.891  1.0
  V  V7  1  0.236  0.255  0.391  1.0
  F  F8  1  0.249  0.005  0.895  1.0
  F  F9  1  0.251  0.005  0.395  1.0
  F  F10  1  0.683  0.748  0.857  1.0
  F  F11  1  0.817  0.748  0.357  1.0
  F  F12  1  0.037  0.760  0.648  1.0
  F  F13  1  0.463  0.760  0.148  1.0
  F  F14  1  0.498  0.727  0.557  1.0
  F  F15  1  0.002  0.727  0.057  1.0
  F  F16  1  0.294  0.503  0.876  1.0
  F  F17  1  0.206  0.503  0.376  1.0
  F  F18  1  0.794  0.497  0.624  1.0
  F  F19  1  0.706  0.497  0.124  1.0
  F  F20  1  0.998  0.273  0.943  1.0
  F  F21  1  0.502  0.273  0.443  1.0
  F  F22  1  0.537  0.240  0.852  1.0
  F  F23  1  0.963  0.240  0.352  1.0
  F  F24  1  0.183  0.252  0.643  1.0
  F  F25  1  0.317  0.252  0.143  1.0
  F  F26  1  0.749  0.995  0.605  1.0
  F  F27  1  0.751  0.995  0.105  1.0
[/CIF]
.