The material structure described by Li2V4O5F8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), three equivalent O(2), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one V(2)O3F3 octahedra, corners with three equivalent V(1)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-28°. In the second V site, V(2) is bonded to three equivalent O(1), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-22°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent V(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V4O5F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   6.478
_cell_length_c   10.576
_cell_angle_alpha   79.583
_cell_angle_beta   79.583
_cell_angle_gamma   33.149
_symmetry_Int_Tables_number   1
_cell_volume   238.335
_cell_formula_units_Z   1
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  0.420  0.420  0.635  1.0
  Li  Li1  1  0.580  0.580  0.365  1.0
  V  V2  1  0.355  0.355  0.996  1.0
  V  V3  1  0.280  0.280  0.382  1.0
  V  V4  1  0.720  0.720  0.618  1.0
  V  V5  1  0.645  0.645  0.004  1.0
  O  O6  1  0.236  0.236  0.586  1.0
  O  O7  1  0.182  0.182  0.992  1.0
  O  O8  1  0.818  0.818  0.008  1.0
  O  O9  1  0.764  0.764  0.414  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  F  F11  1  0.381  0.381  0.817  1.0
  F  F12  1  0.427  0.427  0.402  1.0
  F  F13  1  0.874  0.874  0.623  1.0
  F  F14  1  0.320  0.320  0.200  1.0
  F  F15  1  0.680  0.680  0.800  1.0
  F  F16  1  0.126  0.126  0.377  1.0
  F  F17  1  0.573  0.573  0.598  1.0
  F  F18  1  0.619  0.619  0.183  1.0
[/CIF]
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The material structure described by Li2V4O5F8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), three equivalent O(2), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one V(2)O3F3 octahedra, corners with three equivalent V(1)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-28°. In the second V site, V(2) is bonded to three equivalent O(1), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-22°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent V(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V4O5F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   6.478
_cell_length_c   10.576
_cell_angle_alpha   79.583
_cell_angle_beta   79.583
_cell_angle_gamma   33.149
_symmetry_Int_Tables_number   1
_cell_volume   238.335
_cell_formula_units_Z   1
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  0.420  0.420  0.635  1.0
  Li  Li1  1  0.580  0.580  0.365  1.0
  V  V2  1  0.355  0.355  0.996  1.0
  V  V3  1  0.280  0.280  0.382  1.0
  V  V4  1  0.720  0.720  0.618  1.0
  V  V5  1  0.645  0.645  0.004  1.0
  O  O6  1  0.236  0.236  0.586  1.0
  O  O7  1  0.182  0.182  0.992  1.0
  O  O8  1  0.818  0.818  0.008  1.0
  O  O9  1  0.764  0.764  0.414  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  F  F11  1  0.381  0.381  0.817  1.0
  F  F12  1  0.427  0.427  0.402  1.0
  F  F13  1  0.874  0.874  0.623  1.0
  F  F14  1  0.320  0.320  0.200  1.0
  F  F15  1  0.680  0.680  0.800  1.0
  F  F16  1  0.126  0.126  0.377  1.0
  F  F17  1  0.573  0.573  0.598  1.0
  F  F18  1  0.619  0.619  0.183  1.0
[/CIF]
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