The structure described by LiV2(OF)3 is beta Vanadium nitride-derived structured and 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(1), one O(7), one O(8), one F(3), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(9), one F(6), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(8) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(5), one O(6), one F(1), one F(7), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(9), one F(3), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the third V site, V(3) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(8) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(9), one F(6), one F(7), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fifth V site, V(5) is bonded to one O(4), one O(7), one O(8), one F(2), one F(5), and one F(8) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. In the sixth V site, V(6) is bonded to one O(1), one O(7), one O(8), one F(3), one F(4), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(2), one V(1), and one V(4) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the ninth F site, F(9) is bonded in a T-shaped geometry to one Li(2), one V(1), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.124
_cell_length_c   13.513
_cell_angle_alpha   89.973
_cell_angle_beta   91.173
_cell_angle_gamma   119.263
_symmetry_Int_Tables_number   1
_cell_volume   308.843
_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  0.354  0.681  0.959  1.0
  Li  Li1  1  0.986  0.001  0.289  1.0
  Li  Li2  1  0.664  0.327  0.625  1.0
  V  V3  1  0.020  0.972  0.512  1.0
  V  V4  1  0.319  0.718  0.177  1.0
  V  V5  1  0.342  0.625  0.667  1.0
  V  V6  1  0.680  0.353  0.334  1.0
  V  V7  1  0.635  0.310  0.846  1.0
  V  V8  1  0.010  0.019  0.000  1.0
  O  O9  1  0.242  0.946  0.081  1.0
  O  O10  1  0.050  0.713  0.586  1.0
  O  O11  1  0.005  0.627  0.246  1.0
  O  O12  1  0.584  0.580  0.746  1.0
  O  O13  1  0.757  0.654  0.411  1.0
  O  O14  1  0.294  0.330  0.576  1.0
  O  O15  1  0.348  0.292  0.915  1.0
  O  O16  1  0.729  0.049  0.916  1.0
  O  O17  1  0.622  0.024  0.249  1.0
  F  F18  1  0.670  0.954  0.583  1.0
  F  F19  1  0.976  0.380  0.744  1.0
  F  F20  1  0.641  0.741  0.079  1.0
  F  F21  1  0.074  0.371  0.076  1.0
  F  F22  1  0.971  0.663  0.914  1.0
  F  F23  1  0.369  0.385  0.250  1.0
  F  F24  1  0.329  0.052  0.412  1.0
  F  F25  1  0.402  0.000  0.746  1.0
  F  F26  1  0.939  0.237  0.413  1.0
[/CIF]
.
The structure described by LiV2(OF)3 is beta Vanadium nitride-derived structured and 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(1), one O(7), one O(8), one F(3), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(9), one F(6), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(8) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(5), one O(6), one F(1), one F(7), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(9), one F(3), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the third V site, V(3) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(8) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(9), one F(6), one F(7), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fifth V site, V(5) is bonded to one O(4), one O(7), one O(8), one F(2), one F(5), and one F(8) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. In the sixth V site, V(6) is bonded to one O(1), one O(7), one O(8), one F(3), one F(4), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(2), one V(1), and one V(4) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the ninth F site, F(9) is bonded in a T-shaped geometry to one Li(2), one V(1), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.124
_cell_length_c   13.513
_cell_angle_alpha   89.973
_cell_angle_beta   91.173
_cell_angle_gamma   119.263
_symmetry_Int_Tables_number   1
_cell_volume   308.843
_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  0.354  0.681  0.959  1.0
  Li  Li1  1  0.986  0.001  0.289  1.0
  Li  Li2  1  0.664  0.327  0.625  1.0
  V  V3  1  0.020  0.972  0.512  1.0
  V  V4  1  0.319  0.718  0.177  1.0
  V  V5  1  0.342  0.625  0.667  1.0
  V  V6  1  0.680  0.353  0.334  1.0
  V  V7  1  0.635  0.310  0.846  1.0
  V  V8  1  0.010  0.019  0.000  1.0
  O  O9  1  0.242  0.946  0.081  1.0
  O  O10  1  0.050  0.713  0.586  1.0
  O  O11  1  0.005  0.627  0.246  1.0
  O  O12  1  0.584  0.580  0.746  1.0
  O  O13  1  0.757  0.654  0.411  1.0
  O  O14  1  0.294  0.330  0.576  1.0
  O  O15  1  0.348  0.292  0.915  1.0
  O  O16  1  0.729  0.049  0.916  1.0
  O  O17  1  0.622  0.024  0.249  1.0
  F  F18  1  0.670  0.954  0.583  1.0
  F  F19  1  0.976  0.380  0.744  1.0
  F  F20  1  0.641  0.741  0.079  1.0
  F  F21  1  0.074  0.371  0.076  1.0
  F  F22  1  0.971  0.663  0.914  1.0
  F  F23  1  0.369  0.385  0.250  1.0
  F  F24  1  0.329  0.052  0.412  1.0
  F  F25  1  0.402  0.000  0.746  1.0
  F  F26  1  0.939  0.237  0.413  1.0
[/CIF]
.