The material described by Li2VOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. There are two inequivalent Li sites. In the first Li site, Li(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 LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the second Li site, Li(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 LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. 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 VOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.942
_cell_length_b   4.942
_cell_length_c   13.426
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.944
_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  0.671  0.339  0.172  1.0
  Li  Li1  1  0.661  0.332  0.506  1.0
  Li  Li2  1  0.668  0.329  0.839  1.0
  Li  Li3  1  0.014  0.015  0.506  1.0
  Li  Li4  1  0.000  0.986  0.172  1.0
  Li  Li5  1  0.985  1.000  0.839  1.0
  V  V6  1  0.334  0.689  0.673  1.0
  V  V7  1  0.311  0.645  0.006  1.0
  V  V8  1  0.355  0.666  0.339  1.0
  O  O9  1  0.333  0.959  0.742  1.0
  O  O10  1  0.626  0.667  0.409  1.0
  O  O11  1  0.041  0.374  0.076  1.0
  F  F12  1  0.327  0.357  0.250  1.0
  F  F13  1  0.339  0.365  0.917  1.0
  F  F14  1  0.335  0.354  0.584  1.0
  F  F15  1  0.341  0.984  0.078  1.0
  F  F16  1  0.327  0.976  0.412  1.0
  F  F17  1  0.643  0.970  0.584  1.0
  F  F18  1  0.635  0.974  0.251  1.0
  F  F19  1  0.646  0.981  0.917  1.0
  F  F20  1  0.649  0.673  0.078  1.0
  F  F21  1  0.643  0.659  0.744  1.0
  F  F22  1  0.016  0.357  0.411  1.0
  F  F23  1  0.024  0.351  0.745  1.0
  F  F24  1  0.030  0.673  0.917  1.0
  F  F25  1  0.019  0.665  0.250  1.0
  F  F26  1  0.026  0.661  0.584  1.0
[/CIF]
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The material described by Li2VOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. There are two inequivalent Li sites. In the first Li site, Li(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 LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the second Li site, Li(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 LiOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. 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 VOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.942
_cell_length_b   4.942
_cell_length_c   13.426
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.944
_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  0.671  0.339  0.172  1.0
  Li  Li1  1  0.661  0.332  0.506  1.0
  Li  Li2  1  0.668  0.329  0.839  1.0
  Li  Li3  1  0.014  0.015  0.506  1.0
  Li  Li4  1  0.000  0.986  0.172  1.0
  Li  Li5  1  0.985  1.000  0.839  1.0
  V  V6  1  0.334  0.689  0.673  1.0
  V  V7  1  0.311  0.645  0.006  1.0
  V  V8  1  0.355  0.666  0.339  1.0
  O  O9  1  0.333  0.959  0.742  1.0
  O  O10  1  0.626  0.667  0.409  1.0
  O  O11  1  0.041  0.374  0.076  1.0
  F  F12  1  0.327  0.357  0.250  1.0
  F  F13  1  0.339  0.365  0.917  1.0
  F  F14  1  0.335  0.354  0.584  1.0
  F  F15  1  0.341  0.984  0.078  1.0
  F  F16  1  0.327  0.976  0.412  1.0
  F  F17  1  0.643  0.970  0.584  1.0
  F  F18  1  0.635  0.974  0.251  1.0
  F  F19  1  0.646  0.981  0.917  1.0
  F  F20  1  0.649  0.673  0.078  1.0
  F  F21  1  0.643  0.659  0.744  1.0
  F  F22  1  0.016  0.357  0.411  1.0
  F  F23  1  0.024  0.351  0.745  1.0
  F  F24  1  0.030  0.673  0.917  1.0
  F  F25  1  0.019  0.665  0.250  1.0
  F  F26  1  0.026  0.661  0.584  1.0
[/CIF]
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