The material described by Li2VOF4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(4), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and two equivalent F(4) atoms. V(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. O(1) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. There are four 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 trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of edge and corner-sharing FLi3V tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.637
_cell_length_b   10.300
_cell_length_c   5.354
_cell_angle_alpha   90.000
_cell_angle_beta   70.124
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.637
_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  0.133  0.922  0.733  1.0
  Li  Li1  1  0.180  0.248  0.639  1.0
  Li  Li2  1  0.820  0.748  0.361  1.0
  Li  Li3  1  0.867  0.422  0.267  1.0
  V  V4  1  0.139  0.559  0.721  1.0
  V  V5  1  0.861  0.059  0.278  1.0
  O  O6  1  0.660  0.566  0.681  1.0
  O  O7  1  0.340  0.066  0.319  1.0
  F  F8  1  0.036  0.126  0.927  1.0
  F  F9  1  0.055  0.391  0.891  1.0
  F  F10  1  0.693  0.952  0.613  1.0
  F  F11  1  0.229  0.736  0.542  1.0
  F  F12  1  0.771  0.236  0.458  1.0
  F  F13  1  0.307  0.452  0.387  1.0
  F  F14  1  0.964  0.626  0.073  1.0
  F  F15  1  0.945  0.891  0.109  1.0
[/CIF]
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The material described by Li2VOF4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(4), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and two equivalent F(4) atoms. V(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. O(1) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. There are four 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 trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of edge and corner-sharing FLi3V tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.637
_cell_length_b   10.300
_cell_length_c   5.354
_cell_angle_alpha   90.000
_cell_angle_beta   70.124
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.637
_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  0.133  0.922  0.733  1.0
  Li  Li1  1  0.180  0.248  0.639  1.0
  Li  Li2  1  0.820  0.748  0.361  1.0
  Li  Li3  1  0.867  0.422  0.267  1.0
  V  V4  1  0.139  0.559  0.721  1.0
  V  V5  1  0.861  0.059  0.278  1.0
  O  O6  1  0.660  0.566  0.681  1.0
  O  O7  1  0.340  0.066  0.319  1.0
  F  F8  1  0.036  0.126  0.927  1.0
  F  F9  1  0.055  0.391  0.891  1.0
  F  F10  1  0.693  0.952  0.613  1.0
  F  F11  1  0.229  0.736  0.542  1.0
  F  F12  1  0.771  0.236  0.458  1.0
  F  F13  1  0.307  0.452  0.387  1.0
  F  F14  1  0.964  0.626  0.073  1.0
  F  F15  1  0.945  0.891  0.109  1.0
[/CIF]
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