The crystal structure described by LiV2OF7 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(4), and two equivalent F(5) atoms to form distorted LiOF5 octahedra that share corners with eight equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. 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 four equivalent Li(1)OF5 octahedra and edges with two equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.674
_cell_length_c   5.690
_cell_angle_alpha   109.151
_cell_angle_beta   103.797
_cell_angle_gamma   115.529
_symmetry_Int_Tables_number   1
_cell_volume   139.725
_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  0.781  0.763  0.543  1.0
  V  V1  1  0.996  0.518  1.000  1.0
  V  V2  1  0.482  0.004  1.000  1.0
  O  O3  1  0.075  0.765  0.839  1.0
  F  F4  1  0.430  0.757  0.187  1.0
  F  F5  1  0.922  0.256  0.178  1.0
  F  F6  1  0.563  0.266  0.828  1.0
  F  F7  1  0.981  0.220  0.733  1.0
  F  F8  1  0.514  0.753  0.734  1.0
  F  F9  1  0.523  0.302  0.292  1.0
  F  F10  1  0.989  0.768  0.292  1.0
[/CIF]
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The crystal structure described by LiV2OF7 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(4), and two equivalent F(5) atoms to form distorted LiOF5 octahedra that share corners with eight equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. 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 four equivalent Li(1)OF5 octahedra and edges with two equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.674
_cell_length_c   5.690
_cell_angle_alpha   109.151
_cell_angle_beta   103.797
_cell_angle_gamma   115.529
_symmetry_Int_Tables_number   1
_cell_volume   139.725
_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  0.781  0.763  0.543  1.0
  V  V1  1  0.996  0.518  1.000  1.0
  V  V2  1  0.482  0.004  1.000  1.0
  O  O3  1  0.075  0.765  0.839  1.0
  F  F4  1  0.430  0.757  0.187  1.0
  F  F5  1  0.922  0.256  0.178  1.0
  F  F6  1  0.563  0.266  0.828  1.0
  F  F7  1  0.981  0.220  0.733  1.0
  F  F8  1  0.514  0.753  0.734  1.0
  F  F9  1  0.523  0.302  0.292  1.0
  F  F10  1  0.989  0.768  0.292  1.0
[/CIF]
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