The structure described by LiVF6 crystallizes in the monoclinic P2_1/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 six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. 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 six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. 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 one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.033
_cell_length_c   8.857
_cell_angle_alpha   55.345
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.751
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.018  0.137  0.764  1.0
  F  F5  1  0.285  0.768  0.048  1.0
  F  F6  1  0.312  0.337  0.451  1.0
  F  F7  1  0.812  0.663  0.049  1.0
  F  F8  1  0.785  0.232  0.452  1.0
  F  F9  1  0.518  0.863  0.736  1.0
  F  F10  1  0.482  0.137  0.264  1.0
  F  F11  1  0.215  0.768  0.548  1.0
  F  F12  1  0.188  0.337  0.951  1.0
  F  F13  1  0.688  0.663  0.549  1.0
  F  F14  1  0.715  0.232  0.952  1.0
  F  F15  1  0.982  0.863  0.236  1.0
[/CIF]
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The structure described by LiVF6 crystallizes in the monoclinic P2_1/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 six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. 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 six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. 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 one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.033
_cell_length_c   8.857
_cell_angle_alpha   55.345
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.751
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.018  0.137  0.764  1.0
  F  F5  1  0.285  0.768  0.048  1.0
  F  F6  1  0.312  0.337  0.451  1.0
  F  F7  1  0.812  0.663  0.049  1.0
  F  F8  1  0.785  0.232  0.452  1.0
  F  F9  1  0.518  0.863  0.736  1.0
  F  F10  1  0.482  0.137  0.264  1.0
  F  F11  1  0.215  0.768  0.548  1.0
  F  F12  1  0.188  0.337  0.951  1.0
  F  F13  1  0.688  0.663  0.549  1.0
  F  F14  1  0.715  0.232  0.952  1.0
  F  F15  1  0.982  0.863  0.236  1.0
[/CIF]
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