The structure described by LiV2OF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_2 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped 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), one V(1), and one V(2) atom. 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. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.213
_cell_length_c   13.964
_cell_angle_alpha   90.004
_cell_angle_beta   89.993
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   328.696
_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  0.347  0.677  0.874  1.0
  Li  Li1  1  0.997  0.986  0.207  1.0
  Li  Li2  1  0.656  0.337  0.541  1.0
  V  V3  1  0.310  0.666  0.175  1.0
  V  V4  1  0.974  0.999  0.997  1.0
  V  V5  1  0.335  0.642  0.663  1.0
  V  V6  1  0.691  0.359  0.330  1.0
  V  V7  1  0.023  0.024  0.508  1.0
  V  V8  1  0.667  0.311  0.841  1.0
  O  O9  1  0.001  0.624  0.252  1.0
  O  O10  1  0.290  0.332  0.586  1.0
  O  O11  1  0.709  0.043  0.919  1.0
  F  F12  1  0.249  0.952  0.091  1.0
  F  F13  1  0.382  0.964  0.758  1.0
  F  F14  1  0.025  0.694  0.584  1.0
  F  F15  1  0.640  0.997  0.251  1.0
  F  F16  1  0.661  0.974  0.588  1.0
  F  F17  1  0.659  0.729  0.093  1.0
  F  F18  1  0.012  0.397  0.758  1.0
  F  F19  1  0.737  0.674  0.426  1.0
  F  F20  1  0.051  0.321  0.091  1.0
  F  F21  1  0.604  0.597  0.760  1.0
  F  F22  1  0.980  0.672  0.921  1.0
  F  F23  1  0.359  0.354  0.255  1.0
  F  F24  1  0.336  0.309  0.918  1.0
  F  F25  1  0.369  0.084  0.425  1.0
  F  F26  1  0.937  0.282  0.424  1.0
[/CIF]
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The structure described by LiV2OF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_2 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped 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), one V(1), and one V(2) atom. 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. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.213
_cell_length_c   13.964
_cell_angle_alpha   90.004
_cell_angle_beta   89.993
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   328.696
_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  0.347  0.677  0.874  1.0
  Li  Li1  1  0.997  0.986  0.207  1.0
  Li  Li2  1  0.656  0.337  0.541  1.0
  V  V3  1  0.310  0.666  0.175  1.0
  V  V4  1  0.974  0.999  0.997  1.0
  V  V5  1  0.335  0.642  0.663  1.0
  V  V6  1  0.691  0.359  0.330  1.0
  V  V7  1  0.023  0.024  0.508  1.0
  V  V8  1  0.667  0.311  0.841  1.0
  O  O9  1  0.001  0.624  0.252  1.0
  O  O10  1  0.290  0.332  0.586  1.0
  O  O11  1  0.709  0.043  0.919  1.0
  F  F12  1  0.249  0.952  0.091  1.0
  F  F13  1  0.382  0.964  0.758  1.0
  F  F14  1  0.025  0.694  0.584  1.0
  F  F15  1  0.640  0.997  0.251  1.0
  F  F16  1  0.661  0.974  0.588  1.0
  F  F17  1  0.659  0.729  0.093  1.0
  F  F18  1  0.012  0.397  0.758  1.0
  F  F19  1  0.737  0.674  0.426  1.0
  F  F20  1  0.051  0.321  0.091  1.0
  F  F21  1  0.604  0.597  0.760  1.0
  F  F22  1  0.980  0.672  0.921  1.0
  F  F23  1  0.359  0.354  0.255  1.0
  F  F24  1  0.336  0.309  0.918  1.0
  F  F25  1  0.369  0.084  0.425  1.0
  F  F26  1  0.937  0.282  0.424  1.0
[/CIF]
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