The material structure described by Li2VOF5 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(5) atom. 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. The corner-sharing octahedral tilt angles range from 33-49°. 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(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. 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 trigonal planar 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 trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a T-shaped 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   5.294
_cell_length_b   5.097
_cell_length_c   9.007
_cell_angle_alpha   57.339
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.597
_cell_formula_units_Z   2
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  0.813  0.742  0.247  1.0
  Li  Li1  1  0.754  0.513  0.998  1.0
  Li  Li2  1  0.187  0.742  0.747  1.0
  Li  Li3  1  0.246  0.513  0.498  1.0
  V  V4  1  0.736  0.027  0.497  1.0
  V  V5  1  0.264  0.027  0.997  1.0
  O  O6  1  0.583  0.345  0.446  1.0
  O  O7  1  0.417  0.345  0.946  1.0
  F  F8  1  0.296  0.081  0.775  1.0
  F  F9  1  0.547  0.761  0.079  1.0
  F  F10  1  0.055  0.657  0.049  1.0
  F  F11  1  0.048  0.228  0.438  1.0
  F  F12  1  0.814  0.874  0.733  1.0
  F  F13  1  0.704  0.081  0.275  1.0
  F  F14  1  0.453  0.761  0.579  1.0
  F  F15  1  0.945  0.657  0.549  1.0
  F  F16  1  0.952  0.228  0.938  1.0
  F  F17  1  0.186  0.874  0.233  1.0
[/CIF]
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The material structure described by Li2VOF5 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(5) atom. 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. The corner-sharing octahedral tilt angles range from 33-49°. 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(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-49°. 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 trigonal planar 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 trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a T-shaped 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   5.294
_cell_length_b   5.097
_cell_length_c   9.007
_cell_angle_alpha   57.339
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.597
_cell_formula_units_Z   2
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  0.813  0.742  0.247  1.0
  Li  Li1  1  0.754  0.513  0.998  1.0
  Li  Li2  1  0.187  0.742  0.747  1.0
  Li  Li3  1  0.246  0.513  0.498  1.0
  V  V4  1  0.736  0.027  0.497  1.0
  V  V5  1  0.264  0.027  0.997  1.0
  O  O6  1  0.583  0.345  0.446  1.0
  O  O7  1  0.417  0.345  0.946  1.0
  F  F8  1  0.296  0.081  0.775  1.0
  F  F9  1  0.547  0.761  0.079  1.0
  F  F10  1  0.055  0.657  0.049  1.0
  F  F11  1  0.048  0.228  0.438  1.0
  F  F12  1  0.814  0.874  0.733  1.0
  F  F13  1  0.704  0.081  0.275  1.0
  F  F14  1  0.453  0.761  0.579  1.0
  F  F15  1  0.945  0.657  0.549  1.0
  F  F16  1  0.952  0.228  0.938  1.0
  F  F17  1  0.186  0.874  0.233  1.0
[/CIF]
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