The structure described by Li2VOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) 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 two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing VO2F4 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing VO2F4 octahedra. O(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of edge and corner-sharing FLi3V trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one V(2) atom to form a mixture of edge and corner-sharing FLi3V trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_Li2VOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.710
_cell_length_b   5.710
_cell_length_c   5.225
_cell_angle_alpha   89.732
_cell_angle_beta   90.267
_cell_angle_gamma   118.089
_symmetry_Int_Tables_number   1
_cell_volume   150.292
_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  0.346  0.959  0.755  1.0
  Li  Li1  1  0.063  0.653  0.268  1.0
  Li  Li2  1  0.959  0.346  0.745  1.0
  Li  Li3  1  0.653  0.063  0.232  1.0
  V  V4  1  0.614  0.614  0.750  1.0
  V  V5  1  0.353  0.353  0.250  1.0
  O  O6  1  0.295  0.513  0.943  1.0
  O  O7  1  0.513  0.295  0.557  1.0
  F  F8  1  0.734  0.995  0.884  1.0
  F  F9  1  0.998  0.272  0.387  1.0
  F  F10  1  0.476  0.730  0.427  1.0
  F  F11  1  0.730  0.476  0.073  1.0
  F  F12  1  0.995  0.734  0.616  1.0
  F  F13  1  0.272  0.998  0.113  1.0
[/CIF]
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The structure described by Li2VOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) 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 two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing VO2F4 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing VO2F4 octahedra. O(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of edge and corner-sharing FLi3V trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one V(2) atom to form a mixture of edge and corner-sharing FLi3V trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_Li2VOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.710
_cell_length_b   5.710
_cell_length_c   5.225
_cell_angle_alpha   89.732
_cell_angle_beta   90.267
_cell_angle_gamma   118.089
_symmetry_Int_Tables_number   1
_cell_volume   150.292
_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  0.346  0.959  0.755  1.0
  Li  Li1  1  0.063  0.653  0.268  1.0
  Li  Li2  1  0.959  0.346  0.745  1.0
  Li  Li3  1  0.653  0.063  0.232  1.0
  V  V4  1  0.614  0.614  0.750  1.0
  V  V5  1  0.353  0.353  0.250  1.0
  O  O6  1  0.295  0.513  0.943  1.0
  O  O7  1  0.513  0.295  0.557  1.0
  F  F8  1  0.734  0.995  0.884  1.0
  F  F9  1  0.998  0.272  0.387  1.0
  F  F10  1  0.476  0.730  0.427  1.0
  F  F11  1  0.730  0.476  0.073  1.0
  F  F12  1  0.995  0.734  0.616  1.0
  F  F13  1  0.272  0.998  0.113  1.0
[/CIF]
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