The material structure described by LiVCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted LiO2F4 octahedra that share corners with six equivalent V(1)O4F2 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with six equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one C(1) atom. F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.715
_cell_length_b   6.668
_cell_length_c   9.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.142
_cell_formula_units_Z   4
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  0.718  0.250  0.273  1.0
  Li  Li1  1  0.218  0.250  0.227  1.0
  Li  Li2  1  0.282  0.750  0.727  1.0
  Li  Li3  1  0.782  0.750  0.773  1.0
  V  V4  1  0.024  0.250  0.611  1.0
  V  V5  1  0.524  0.250  0.889  1.0
  V  V6  1  0.476  0.750  0.111  1.0
  V  V7  1  0.976  0.750  0.389  1.0
  C  C8  1  0.462  0.250  0.550  1.0
  C  C9  1  0.962  0.250  0.950  1.0
  C  C10  1  0.038  0.750  0.050  1.0
  C  C11  1  0.538  0.750  0.450  1.0
  O  O12  1  0.804  0.250  0.052  1.0
  O  O13  1  0.304  0.250  0.448  1.0
  O  O14  1  0.680  0.250  0.521  1.0
  O  O15  1  0.180  0.250  0.979  1.0
  O  O16  1  0.870  0.250  0.816  1.0
  O  O17  1  0.370  0.250  0.684  1.0
  O  O18  1  0.820  0.750  0.021  1.0
  O  O19  1  0.130  0.750  0.184  1.0
  O  O20  1  0.630  0.750  0.316  1.0
  O  O21  1  0.320  0.750  0.479  1.0
  O  O22  1  0.696  0.750  0.552  1.0
  O  O23  1  0.196  0.750  0.948  1.0
  F  F24  1  0.455  0.036  0.157  1.0
  F  F25  1  0.955  0.036  0.343  1.0
  F  F26  1  0.455  0.464  0.157  1.0
  F  F27  1  0.955  0.464  0.343  1.0
  F  F28  1  0.545  0.536  0.843  1.0
  F  F29  1  0.045  0.536  0.657  1.0
  F  F30  1  0.045  0.964  0.657  1.0
  F  F31  1  0.545  0.964  0.843  1.0
[/CIF]
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The material structure described by LiVCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted LiO2F4 octahedra that share corners with six equivalent V(1)O4F2 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra and corners with six equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-73°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one C(1) atom. F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.715
_cell_length_b   6.668
_cell_length_c   9.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.142
_cell_formula_units_Z   4
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  0.718  0.250  0.273  1.0
  Li  Li1  1  0.218  0.250  0.227  1.0
  Li  Li2  1  0.282  0.750  0.727  1.0
  Li  Li3  1  0.782  0.750  0.773  1.0
  V  V4  1  0.024  0.250  0.611  1.0
  V  V5  1  0.524  0.250  0.889  1.0
  V  V6  1  0.476  0.750  0.111  1.0
  V  V7  1  0.976  0.750  0.389  1.0
  C  C8  1  0.462  0.250  0.550  1.0
  C  C9  1  0.962  0.250  0.950  1.0
  C  C10  1  0.038  0.750  0.050  1.0
  C  C11  1  0.538  0.750  0.450  1.0
  O  O12  1  0.804  0.250  0.052  1.0
  O  O13  1  0.304  0.250  0.448  1.0
  O  O14  1  0.680  0.250  0.521  1.0
  O  O15  1  0.180  0.250  0.979  1.0
  O  O16  1  0.870  0.250  0.816  1.0
  O  O17  1  0.370  0.250  0.684  1.0
  O  O18  1  0.820  0.750  0.021  1.0
  O  O19  1  0.130  0.750  0.184  1.0
  O  O20  1  0.630  0.750  0.316  1.0
  O  O21  1  0.320  0.750  0.479  1.0
  O  O22  1  0.696  0.750  0.552  1.0
  O  O23  1  0.196  0.750  0.948  1.0
  F  F24  1  0.455  0.036  0.157  1.0
  F  F25  1  0.955  0.036  0.343  1.0
  F  F26  1  0.455  0.464  0.157  1.0
  F  F27  1  0.955  0.464  0.343  1.0
  F  F28  1  0.545  0.536  0.843  1.0
  F  F29  1  0.045  0.536  0.657  1.0
  F  F30  1  0.045  0.964  0.657  1.0
  F  F31  1  0.545  0.964  0.843  1.0
[/CIF]
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