The crystal structure described by LiV2OF5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one F(5), one F(7), and one F(8) atom. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one O(2), one F(14), and one F(15) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(11), and one F(2) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one F(10), one F(13), one F(15), one F(5), one F(6), and one F(8) atom to form VF6 octahedra that share  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(2)OF5 octahedra, and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(3), one F(5), one F(7), and one F(9) atom to form VOF5 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(3)O2F4 octahedra, and corners with four equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(12), one F(14), one F(2), and one F(4) atom to form VO2F4 octahedra that share  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(2)OF5 octahedra, and corners with four equivalent V(5)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(10), one F(13), one F(15), and one F(8) atom to form VO2F4 octahedra that share  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(6)OF5 octahedra, and corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the fifth V site, V(5) is bonded to one F(11), one F(12), one F(14), one F(2), one F(4), and one F(6) atom to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(6)OF5 octahedra, and corners with four equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the sixth V site, V(6) is bonded to one O(3), one F(1), one F(11), one F(3), one F(7), and one F(9) atom to form VOF5 octahedra that share  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(4)O2F4 octahedra, and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one V(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(5) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(5) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eleventh F site, F(11) is bonded in a T-shaped geometry to one Li(3), one V(5), and one V(6) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(3) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.605
_cell_length_b   11.605
_cell_length_c   5.601
_cell_angle_alpha   80.682
_cell_angle_beta   80.682
_cell_angle_gamma   26.105
_symmetry_Int_Tables_number   1
_cell_volume   327.282
_cell_formula_units_Z   3
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  0.780  0.895  0.605  1.0
  Li  Li1  1  0.891  0.109  0.500  1.0
  Li  Li2  1  0.105  0.220  0.395  1.0
  V  V3  1  0.833  0.993  0.085  1.0
  V  V4  1  0.651  0.829  0.255  1.0
  V  V5  1  0.498  0.662  0.423  1.0
  V  V6  1  0.338  0.502  0.577  1.0
  V  V7  1  0.007  0.167  0.915  1.0
  V  V8  1  0.171  0.349  0.745  1.0
  O  O9  1  0.462  0.861  0.342  1.0
  O  O10  1  0.526  0.474  0.500  1.0
  O  O11  1  0.139  0.538  0.658  1.0
  F  F12  1  0.965  0.489  0.453  1.0
  F  F13  1  0.854  0.352  0.229  1.0
  F  F14  1  0.845  0.616  0.957  1.0
  F  F15  1  0.718  0.482  0.720  1.0
  F  F16  1  0.850  0.811  0.194  1.0
  F  F17  1  0.808  0.192  0.000  1.0
  F  F18  1  0.510  0.027  0.553  1.0
  F  F19  1  0.648  0.146  0.771  1.0
  F  F20  1  0.384  0.155  0.043  1.0
  F  F21  1  0.518  0.282  0.280  1.0
  F  F22  1  0.189  0.150  0.806  1.0
  F  F23  1  0.276  0.847  0.126  1.0
  F  F24  1  0.154  0.715  0.886  1.0
  F  F25  1  0.145  0.977  0.617  1.0
  F  F26  1  0.023  0.855  0.383  1.0
[/CIF]
.
The crystal structure described by LiV2OF5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one F(5), one F(7), and one F(8) atom. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one O(2), one F(14), and one F(15) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(11), and one F(2) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one F(10), one F(13), one F(15), one F(5), one F(6), and one F(8) atom to form VF6 octahedra that share  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(2)OF5 octahedra, and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(3), one F(5), one F(7), and one F(9) atom to form VOF5 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(3)O2F4 octahedra, and corners with four equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(12), one F(14), one F(2), and one F(4) atom to form VO2F4 octahedra that share  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(2)OF5 octahedra, and corners with four equivalent V(5)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(10), one F(13), one F(15), and one F(8) atom to form VO2F4 octahedra that share  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(6)OF5 octahedra, and corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the fifth V site, V(5) is bonded to one F(11), one F(12), one F(14), one F(2), one F(4), and one F(6) atom to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(6)OF5 octahedra, and corners with four equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the sixth V site, V(6) is bonded to one O(3), one F(1), one F(11), one F(3), one F(7), and one F(9) atom to form VOF5 octahedra that share  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(4)O2F4 octahedra, and corners with four equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one V(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(5) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(5) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eleventh F site, F(11) is bonded in a T-shaped geometry to one Li(3), one V(5), and one V(6) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(3) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.605
_cell_length_b   11.605
_cell_length_c   5.601
_cell_angle_alpha   80.682
_cell_angle_beta   80.682
_cell_angle_gamma   26.105
_symmetry_Int_Tables_number   1
_cell_volume   327.282
_cell_formula_units_Z   3
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  0.780  0.895  0.605  1.0
  Li  Li1  1  0.891  0.109  0.500  1.0
  Li  Li2  1  0.105  0.220  0.395  1.0
  V  V3  1  0.833  0.993  0.085  1.0
  V  V4  1  0.651  0.829  0.255  1.0
  V  V5  1  0.498  0.662  0.423  1.0
  V  V6  1  0.338  0.502  0.577  1.0
  V  V7  1  0.007  0.167  0.915  1.0
  V  V8  1  0.171  0.349  0.745  1.0
  O  O9  1  0.462  0.861  0.342  1.0
  O  O10  1  0.526  0.474  0.500  1.0
  O  O11  1  0.139  0.538  0.658  1.0
  F  F12  1  0.965  0.489  0.453  1.0
  F  F13  1  0.854  0.352  0.229  1.0
  F  F14  1  0.845  0.616  0.957  1.0
  F  F15  1  0.718  0.482  0.720  1.0
  F  F16  1  0.850  0.811  0.194  1.0
  F  F17  1  0.808  0.192  0.000  1.0
  F  F18  1  0.510  0.027  0.553  1.0
  F  F19  1  0.648  0.146  0.771  1.0
  F  F20  1  0.384  0.155  0.043  1.0
  F  F21  1  0.518  0.282  0.280  1.0
  F  F22  1  0.189  0.150  0.806  1.0
  F  F23  1  0.276  0.847  0.126  1.0
  F  F24  1  0.154  0.715  0.886  1.0
  F  F25  1  0.145  0.977  0.617  1.0
  F  F26  1  0.023  0.855  0.383  1.0
[/CIF]
.