The material described by LiV2(OF)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one O(8), one O(9), one F(3), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(1), one F(3), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(7), one F(6), one F(7), and one F(9) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(8), one O(9), one F(2), one F(4), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(6), one F(1), one F(6), and one F(7) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-49°. In the third V site, V(3) is bonded to one O(1), one O(5), one O(7), one F(2), one F(4), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(3), and one F(8) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. In the fifth V site, V(5) is bonded to one O(3), one O(5), one O(7), one F(6), one F(7), and one F(9) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the sixth V site, V(6) is bonded to one O(4), one O(8), one O(9), one F(3), one F(5), and one F(8) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3), one V(2), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one V(4), and one V(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(6) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(4), and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) 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(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(3), one V(2), and one V(5) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(3), one V(2), and one V(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(4), and one V(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(5) atom. is represented by the CIF file [CIF]
data_LiV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.127
_cell_length_b   5.141
_cell_length_c   13.519
_cell_angle_alpha   88.690
_cell_angle_beta   88.207
_cell_angle_gamma   61.560
_symmetry_Int_Tables_number   1
_cell_volume   313.118
_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  0.963  0.032  0.289  1.0
  Li  Li1  1  0.344  0.310  0.128  1.0
  Li  Li2  1  0.041  0.976  0.781  1.0
  V  V3  1  0.030  0.986  0.499  1.0
  V  V4  1  0.985  0.978  0.003  1.0
  V  V5  1  0.691  0.672  0.667  1.0
  V  V6  1  0.621  0.666  0.153  1.0
  V  V7  1  0.407  0.314  0.828  1.0
  V  V8  1  0.319  0.365  0.341  1.0
  O  O9  1  0.917  0.759  0.592  1.0
  O  O10  1  0.716  0.933  0.087  1.0
  O  O11  1  0.654  0.267  0.915  1.0
  O  O12  1  0.582  0.378  0.249  1.0
  O  O13  1  0.411  0.597  0.749  1.0
  O  O14  1  0.341  0.690  0.081  1.0
  O  O15  1  0.620  0.002  0.757  1.0
  O  O16  1  0.244  0.691  0.422  1.0
  O  O17  1  0.092  0.252  0.410  1.0
  F  F18  1  0.967  0.319  0.087  1.0
  F  F19  1  0.746  0.337  0.579  1.0
  F  F20  1  0.350  0.005  0.241  1.0
  F  F21  1  0.329  0.953  0.592  1.0
  F  F22  1  0.679  0.074  0.415  1.0
  F  F23  1  0.065  0.669  0.905  1.0
  F  F24  1  0.240  0.083  0.908  1.0
  F  F25  1  0.987  0.626  0.250  1.0
  F  F26  1  0.010  0.371  0.750  1.0
[/CIF]
.
The material described by LiV2(OF)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one O(8), one O(9), one F(3), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(1), one F(3), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(7), one F(6), one F(7), and one F(9) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(8), one O(9), one F(2), one F(4), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(6), one F(1), one F(6), and one F(7) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-49°. In the third V site, V(3) is bonded to one O(1), one O(5), one O(7), one F(2), one F(4), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(3), and one F(8) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. In the fifth V site, V(5) is bonded to one O(3), one O(5), one O(7), one F(6), one F(7), and one F(9) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. In the sixth V site, V(6) is bonded to one O(4), one O(8), one O(9), one F(3), one F(5), and one F(8) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3), one V(2), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one V(4), and one V(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(6) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(4), and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) 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(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(3), one V(2), and one V(5) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(3), one V(2), and one V(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(4), and one V(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(5) atom. is represented by the CIF file [CIF]
data_LiV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.127
_cell_length_b   5.141
_cell_length_c   13.519
_cell_angle_alpha   88.690
_cell_angle_beta   88.207
_cell_angle_gamma   61.560
_symmetry_Int_Tables_number   1
_cell_volume   313.118
_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  0.963  0.032  0.289  1.0
  Li  Li1  1  0.344  0.310  0.128  1.0
  Li  Li2  1  0.041  0.976  0.781  1.0
  V  V3  1  0.030  0.986  0.499  1.0
  V  V4  1  0.985  0.978  0.003  1.0
  V  V5  1  0.691  0.672  0.667  1.0
  V  V6  1  0.621  0.666  0.153  1.0
  V  V7  1  0.407  0.314  0.828  1.0
  V  V8  1  0.319  0.365  0.341  1.0
  O  O9  1  0.917  0.759  0.592  1.0
  O  O10  1  0.716  0.933  0.087  1.0
  O  O11  1  0.654  0.267  0.915  1.0
  O  O12  1  0.582  0.378  0.249  1.0
  O  O13  1  0.411  0.597  0.749  1.0
  O  O14  1  0.341  0.690  0.081  1.0
  O  O15  1  0.620  0.002  0.757  1.0
  O  O16  1  0.244  0.691  0.422  1.0
  O  O17  1  0.092  0.252  0.410  1.0
  F  F18  1  0.967  0.319  0.087  1.0
  F  F19  1  0.746  0.337  0.579  1.0
  F  F20  1  0.350  0.005  0.241  1.0
  F  F21  1  0.329  0.953  0.592  1.0
  F  F22  1  0.679  0.074  0.415  1.0
  F  F23  1  0.065  0.669  0.905  1.0
  F  F24  1  0.240  0.083  0.908  1.0
  F  F25  1  0.987  0.626  0.250  1.0
  F  F26  1  0.010  0.371  0.750  1.0
[/CIF]
.