The compound described by LiV3(OF3)2 is Rutile-derived structured and crystallizes in the monoclinic C2 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 four equivalent V(2)O2F4 octahedra and corners with eight equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent V(1)O2F4 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra and edges with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. O(1) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.066
_cell_length_b   6.075
_cell_length_c   4.611
_cell_angle_alpha   89.996
_cell_angle_beta   90.000
_cell_angle_gamma   119.952
_symmetry_Int_Tables_number   1
_cell_volume   147.216
_cell_formula_units_Z   1
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  0.001  0.000  0.500  1.0
  V  V1  1  1.000  0.500  1.000  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.333  0.667  0.809  1.0
  O  O5  1  0.666  0.333  0.191  1.0
  F  F6  1  0.168  0.831  0.236  1.0
  F  F7  1  0.169  0.338  0.236  1.0
  F  F8  1  0.337  0.169  0.764  1.0
  F  F9  1  0.663  0.832  0.235  1.0
  F  F10  1  0.831  0.662  0.764  1.0
  F  F11  1  0.832  0.168  0.765  1.0
[/CIF]
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The compound described by LiV3(OF3)2 is Rutile-derived structured and crystallizes in the monoclinic C2 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 four equivalent V(2)O2F4 octahedra and corners with eight equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent V(1)O2F4 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra and edges with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. O(1) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.066
_cell_length_b   6.075
_cell_length_c   4.611
_cell_angle_alpha   89.996
_cell_angle_beta   90.000
_cell_angle_gamma   119.952
_symmetry_Int_Tables_number   1
_cell_volume   147.216
_cell_formula_units_Z   1
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  0.001  0.000  0.500  1.0
  V  V1  1  1.000  0.500  1.000  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.333  0.667  0.809  1.0
  O  O5  1  0.666  0.333  0.191  1.0
  F  F6  1  0.168  0.831  0.236  1.0
  F  F7  1  0.169  0.338  0.236  1.0
  F  F8  1  0.337  0.169  0.764  1.0
  F  F9  1  0.663  0.832  0.235  1.0
  F  F10  1  0.831  0.662  0.764  1.0
  F  F11  1  0.832  0.168  0.765  1.0
[/CIF]
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