The compound described by Li3VOF5 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(10), one F(4), one F(6), and one F(7) atom to form distorted LiOF5 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-53°. In the second Li site, Li(2) is bonded to one O(2), one F(2), one F(3), one F(5), one F(8), and one F(9) atom to form distorted LiOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(10), one F(2), one F(3), and one F(5) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one F(1), one F(4), one F(6), and one F(9) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(2), one F(10), one F(2), one F(3), one F(5), and one F(7) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(4), one F(6), one F(8), and one F(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(1), one F(10), one F(3), one F(5), and one F(8) atom to form VOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra and corners with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(4), one F(6), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra and corners with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(6), and one V(2) atom to form distorted OLi3V tetrahedra that share corners with three equivalent F(6)Li3V tetrahedra,  a cornercorner with one F(3)Li3V trigonal pyramid,  a cornercorner with one F(4)Li3V trigonal pyramid,  a cornercorner with one F(5)Li3V trigonal pyramid, corners with two equivalent F(10)Li3V trigonal pyramids,  an edgeedge with one F(4)Li3V trigonal pyramid, and  an edgeedge with one F(9)Li3V trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), and one V(1) atom to form distorted OLi3V tetrahedra that share  a cornercorner with one F(6)Li3V tetrahedra,  a cornercorner with one F(3)Li3V trigonal pyramid,  a cornercorner with one F(4)Li3V trigonal pyramid, corners with two equivalent F(9)Li3V trigonal pyramids, corners with three equivalent F(5)Li3V trigonal pyramids,  an edgeedge with one F(10)Li3V trigonal pyramid, and  an edgeedge with one F(3)Li3V trigonal pyramid. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(6), and one V(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(5), and one V(2) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), one Li(5), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(1)Li3V tetrahedra,  a cornercorner with one O(2)Li3V tetrahedra,  a cornercorner with one F(9)Li3V trigonal pyramid, corners with three equivalent F(10)Li3V trigonal pyramids,  an edgeedge with one O(2)Li3V tetrahedra, and edges with two equivalent F(5)Li3V trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1), one Li(4), one Li(6), and one V(2) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(1)Li3V tetrahedra,  a cornercorner with one O(2)Li3V tetrahedra,  a cornercorner with one F(10)Li3V trigonal pyramid, corners with three equivalent F(9)Li3V trigonal pyramids,  an edgeedge with one O(1)Li3V tetrahedra, and edges with two equivalent F(6)Li3V tetrahedra. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), one Li(5), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(1)Li3V tetrahedra, corners with three equivalent O(2)Li3V tetrahedra,  a cornercorner with one F(10)Li3V trigonal pyramid,  a cornercorner with one F(9)Li3V trigonal pyramid,  an edgeedge with one F(10)Li3V trigonal pyramid, and edges with two equivalent F(3)Li3V trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(1), one Li(4), one Li(6), and one V(2) atom to form distorted FLi3V tetrahedra that share  a cornercorner with one O(2)Li3V tetrahedra, corners with three equivalent O(1)Li3V tetrahedra,  a cornercorner with one F(10)Li3V trigonal pyramid,  a cornercorner with one F(9)Li3V trigonal pyramid,  an edgeedge with one F(9)Li3V trigonal pyramid, and edges with two equivalent F(4)Li3V trigonal pyramids. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(1), one Li(5), and one V(2) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Li(6), and one V(1) atom. In the ninth F site, F(9) is bonded to one Li(2), one Li(4), one Li(6), and one V(2) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one F(6)Li3V tetrahedra, corners with two equivalent O(2)Li3V tetrahedra,  a cornercorner with one F(3)Li3V trigonal pyramid,  a cornercorner with one F(5)Li3V trigonal pyramid, corners with three equivalent F(4)Li3V trigonal pyramids,  an edgeedge with one O(1)Li3V tetrahedra, and  an edgeedge with one F(6)Li3V tetrahedra. In the tenth F site, F(10) is bonded to one Li(1), one Li(3), one Li(5), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one F(6)Li3V tetrahedra, corners with two equivalent O(1)Li3V tetrahedra,  a cornercorner with one F(4)Li3V trigonal pyramid,  a cornercorner with one F(5)Li3V trigonal pyramid, corners with three equivalent F(3)Li3V trigonal pyramids,  an edgeedge with one O(2)Li3V tetrahedra, and  an edgeedge with one F(5)Li3V trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.068
_cell_length_b   5.254
_cell_length_c   7.747
_cell_angle_alpha   89.942
_cell_angle_beta   89.643
_cell_angle_gamma   89.986
_symmetry_Int_Tables_number   1
_cell_volume   206.283
_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
  F  F0  1  0.146  0.921  0.775  1.0
  F  F1  1  0.643  0.577  0.275  1.0
  F  F2  1  0.185  0.720  0.093  1.0
  F  F3  1  0.682  0.779  0.594  1.0
  F  F4  1  0.300  0.204  0.069  1.0
  F  F5  1  0.797  0.296  0.571  1.0
  F  F6  1  0.350  0.162  0.426  1.0
  F  F7  1  0.851  0.339  0.926  1.0
  F  F8  1  0.365  0.409  0.739  1.0
  F  F9  1  0.868  0.092  0.238  1.0
  Li  Li10  1  0.992  0.995  0.487  1.0
  Li  Li11  1  0.492  0.506  0.986  1.0
  Li  Li12  1  0.007  0.460  0.239  1.0
  Li  Li13  1  0.508  0.040  0.740  1.0
  Li  Li14  1  0.490  0.961  0.220  1.0
  Li  Li15  1  0.989  0.540  0.721  1.0
  O  O16  1  0.189  0.648  0.454  1.0
  O  O17  1  0.692  0.852  0.953  1.0
  V  V18  1  0.977  0.001  0.997  1.0
  V  V19  1  0.475  0.499  0.498  1.0
[/CIF]
.
The compound described by Li3VOF5 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(10), one F(4), one F(6), and one F(7) atom to form distorted LiOF5 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-53°. In the second Li site, Li(2) is bonded to one O(2), one F(2), one F(3), one F(5), one F(8), and one F(9) atom to form distorted LiOF5 octahedra that share corners with two equivalent V(2)OF5 octahedra and corners with four equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(10), one F(2), one F(3), and one F(5) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one F(1), one F(4), one F(6), and one F(9) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(2), one F(10), one F(2), one F(3), one F(5), and one F(7) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(4), one F(6), one F(8), and one F(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(1), one F(10), one F(3), one F(5), and one F(8) atom to form VOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra and corners with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(4), one F(6), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra and corners with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(6), and one V(2) atom to form distorted OLi3V tetrahedra that share corners with three equivalent F(6)Li3V tetrahedra,  a cornercorner with one F(3)Li3V trigonal pyramid,  a cornercorner with one F(4)Li3V trigonal pyramid,  a cornercorner with one F(5)Li3V trigonal pyramid, corners with two equivalent F(10)Li3V trigonal pyramids,  an edgeedge with one F(4)Li3V trigonal pyramid, and  an edgeedge with one F(9)Li3V trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), and one V(1) atom to form distorted OLi3V tetrahedra that share  a cornercorner with one F(6)Li3V tetrahedra,  a cornercorner with one F(3)Li3V trigonal pyramid,  a cornercorner with one F(4)Li3V trigonal pyramid, corners with two equivalent F(9)Li3V trigonal pyramids, corners with three equivalent F(5)Li3V trigonal pyramids,  an edgeedge with one F(10)Li3V trigonal pyramid, and  an edgeedge with one F(3)Li3V trigonal pyramid. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(6), and one V(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(5), and one V(2) atom. In the third F site, F(3) is bonded to one Li(2), one Li(3), one Li(5), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(1)Li3V tetrahedra,  a cornercorner with one O(2)Li3V tetrahedra,  a cornercorner with one F(9)Li3V trigonal pyramid, corners with three equivalent F(10)Li3V trigonal pyramids,  an edgeedge with one O(2)Li3V tetrahedra, and edges with two equivalent F(5)Li3V trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1), one Li(4), one Li(6), and one V(2) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(1)Li3V tetrahedra,  a cornercorner with one O(2)Li3V tetrahedra,  a cornercorner with one F(10)Li3V trigonal pyramid, corners with three equivalent F(9)Li3V trigonal pyramids,  an edgeedge with one O(1)Li3V tetrahedra, and edges with two equivalent F(6)Li3V tetrahedra. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), one Li(5), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one O(1)Li3V tetrahedra, corners with three equivalent O(2)Li3V tetrahedra,  a cornercorner with one F(10)Li3V trigonal pyramid,  a cornercorner with one F(9)Li3V trigonal pyramid,  an edgeedge with one F(10)Li3V trigonal pyramid, and edges with two equivalent F(3)Li3V trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(1), one Li(4), one Li(6), and one V(2) atom to form distorted FLi3V tetrahedra that share  a cornercorner with one O(2)Li3V tetrahedra, corners with three equivalent O(1)Li3V tetrahedra,  a cornercorner with one F(10)Li3V trigonal pyramid,  a cornercorner with one F(9)Li3V trigonal pyramid,  an edgeedge with one F(9)Li3V trigonal pyramid, and edges with two equivalent F(4)Li3V trigonal pyramids. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(1), one Li(5), and one V(2) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Li(6), and one V(1) atom. In the ninth F site, F(9) is bonded to one Li(2), one Li(4), one Li(6), and one V(2) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one F(6)Li3V tetrahedra, corners with two equivalent O(2)Li3V tetrahedra,  a cornercorner with one F(3)Li3V trigonal pyramid,  a cornercorner with one F(5)Li3V trigonal pyramid, corners with three equivalent F(4)Li3V trigonal pyramids,  an edgeedge with one O(1)Li3V tetrahedra, and  an edgeedge with one F(6)Li3V tetrahedra. In the tenth F site, F(10) is bonded to one Li(1), one Li(3), one Li(5), and one V(1) atom to form distorted FLi3V trigonal pyramids that share  a cornercorner with one F(6)Li3V tetrahedra, corners with two equivalent O(1)Li3V tetrahedra,  a cornercorner with one F(4)Li3V trigonal pyramid,  a cornercorner with one F(5)Li3V trigonal pyramid, corners with three equivalent F(3)Li3V trigonal pyramids,  an edgeedge with one O(2)Li3V tetrahedra, and  an edgeedge with one F(5)Li3V trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.068
_cell_length_b   5.254
_cell_length_c   7.747
_cell_angle_alpha   89.942
_cell_angle_beta   89.643
_cell_angle_gamma   89.986
_symmetry_Int_Tables_number   1
_cell_volume   206.283
_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
  F  F0  1  0.146  0.921  0.775  1.0
  F  F1  1  0.643  0.577  0.275  1.0
  F  F2  1  0.185  0.720  0.093  1.0
  F  F3  1  0.682  0.779  0.594  1.0
  F  F4  1  0.300  0.204  0.069  1.0
  F  F5  1  0.797  0.296  0.571  1.0
  F  F6  1  0.350  0.162  0.426  1.0
  F  F7  1  0.851  0.339  0.926  1.0
  F  F8  1  0.365  0.409  0.739  1.0
  F  F9  1  0.868  0.092  0.238  1.0
  Li  Li10  1  0.992  0.995  0.487  1.0
  Li  Li11  1  0.492  0.506  0.986  1.0
  Li  Li12  1  0.007  0.460  0.239  1.0
  Li  Li13  1  0.508  0.040  0.740  1.0
  Li  Li14  1  0.490  0.961  0.220  1.0
  Li  Li15  1  0.989  0.540  0.721  1.0
  O  O16  1  0.189  0.648  0.454  1.0
  O  O17  1  0.692  0.852  0.953  1.0
  V  V18  1  0.977  0.001  0.997  1.0
  V  V19  1  0.475  0.499  0.498  1.0
[/CIF]
.