The material described by Li2VOF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(4), one F(7), and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(8), and two equivalent F(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(3), one F(6), and two equivalent F(8) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and two equivalent F(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(2), one F(3), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second V site, V(2) is bonded to two equivalent O(2), one F(1), one F(4), one F(5), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), and two equivalent V(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one V(2) atom. In the fifth F site, F(5) is bonded to one Li(4), two equivalent Li(1), and one V(2) atom to form a mixture of edge and corner-sharing FLi3V trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(3), two equivalent Li(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(1), two equivalent Li(4), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the eighth F site, F(8) is bonded to one Li(2), two equivalent Li(3), and one V(2) atom to form a mixture of distorted 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   3.705
_cell_length_b   5.314
_cell_length_c   10.204
_cell_angle_alpha   90.050
_cell_angle_beta   90.064
_cell_angle_gamma   70.045
_symmetry_Int_Tables_number   1
_cell_volume   188.828
_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
  F  F0  1  0.047  0.920  0.123  1.0
  F  F1  1  0.952  0.079  0.624  1.0
  F  F2  1  0.053  0.894  0.391  1.0
  F  F3  1  0.945  0.107  0.890  1.0
  F  F4  1  0.702  0.609  0.952  1.0
  F  F5  1  0.298  0.391  0.451  1.0
  F  F6  1  0.227  0.546  0.737  1.0
  F  F7  1  0.774  0.454  0.237  1.0
  Li  Li8  1  0.141  0.729  0.923  1.0
  Li  Li9  1  0.859  0.271  0.422  1.0
  Li  Li10  1  0.179  0.634  0.249  1.0
  Li  Li11  1  0.822  0.367  0.749  1.0
  O  O12  1  0.659  0.684  0.568  1.0
  O  O13  1  0.341  0.316  0.067  1.0
  V  V14  1  0.181  0.724  0.559  1.0
  V  V15  1  0.820  0.276  0.059  1.0
[/CIF]
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The material described by Li2VOF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(4), one F(7), and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(8), and two equivalent F(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(3), one F(6), and two equivalent F(8) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and two equivalent F(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(2), one F(3), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second V site, V(2) is bonded to two equivalent O(2), one F(1), one F(4), one F(5), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), and two equivalent V(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one V(2) atom. In the fifth F site, F(5) is bonded to one Li(4), two equivalent Li(1), and one V(2) atom to form a mixture of edge and corner-sharing FLi3V trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(3), two equivalent Li(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(1), two equivalent Li(4), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the eighth F site, F(8) is bonded to one Li(2), two equivalent Li(3), and one V(2) atom to form a mixture of distorted 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   3.705
_cell_length_b   5.314
_cell_length_c   10.204
_cell_angle_alpha   90.050
_cell_angle_beta   90.064
_cell_angle_gamma   70.045
_symmetry_Int_Tables_number   1
_cell_volume   188.828
_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
  F  F0  1  0.047  0.920  0.123  1.0
  F  F1  1  0.952  0.079  0.624  1.0
  F  F2  1  0.053  0.894  0.391  1.0
  F  F3  1  0.945  0.107  0.890  1.0
  F  F4  1  0.702  0.609  0.952  1.0
  F  F5  1  0.298  0.391  0.451  1.0
  F  F6  1  0.227  0.546  0.737  1.0
  F  F7  1  0.774  0.454  0.237  1.0
  Li  Li8  1  0.141  0.729  0.923  1.0
  Li  Li9  1  0.859  0.271  0.422  1.0
  Li  Li10  1  0.179  0.634  0.249  1.0
  Li  Li11  1  0.822  0.367  0.749  1.0
  O  O12  1  0.659  0.684  0.568  1.0
  O  O13  1  0.341  0.316  0.067  1.0
  V  V14  1  0.181  0.724  0.559  1.0
  V  V15  1  0.820  0.276  0.059  1.0
[/CIF]
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