The crystal structure described by LiV3(O2F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to one V(2), one O(1), one O(2), and one F(1) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one O(4) and one F(2) atom. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(1), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one V(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(1), one V(2), and one V(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_LiV3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.175
_cell_length_b   5.179
_cell_length_c   5.527
_cell_angle_alpha   116.120
_cell_angle_beta   91.971
_cell_angle_gamma   119.003
_symmetry_Int_Tables_number   1
_cell_volume   110.374
_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  0.707  0.831  0.400  1.0
  V  V1  1  0.285  0.163  0.577  1.0
  V  V2  1  0.344  0.669  0.010  1.0
  V  V3  1  0.718  0.375  0.938  1.0
  O  O4  1  0.797  0.064  0.792  1.0
  O  O5  1  0.466  0.507  0.247  1.0
  O  O6  1  0.177  0.762  0.769  1.0
  O  O7  1  0.496  0.443  0.750  1.0
  F  F8  1  0.819  0.261  0.253  1.0
  F  F9  1  0.191  0.927  0.263  1.0
[/CIF]
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The crystal structure described by LiV3(O2F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to one V(2), one O(1), one O(2), and one F(1) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one O(4) and one F(2) atom. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(1), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one V(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(1), one V(2), and one V(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_LiV3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.175
_cell_length_b   5.179
_cell_length_c   5.527
_cell_angle_alpha   116.120
_cell_angle_beta   91.971
_cell_angle_gamma   119.003
_symmetry_Int_Tables_number   1
_cell_volume   110.374
_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  0.707  0.831  0.400  1.0
  V  V1  1  0.285  0.163  0.577  1.0
  V  V2  1  0.344  0.669  0.010  1.0
  V  V3  1  0.718  0.375  0.938  1.0
  O  O4  1  0.797  0.064  0.792  1.0
  O  O5  1  0.466  0.507  0.247  1.0
  O  O6  1  0.177  0.762  0.769  1.0
  O  O7  1  0.496  0.443  0.750  1.0
  F  F8  1  0.819  0.261  0.253  1.0
  F  F9  1  0.191  0.927  0.263  1.0
[/CIF]
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