The material described by Li3V3O5F3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(1) and one F(2) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one F(1) and one F(3) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form distorted LiO5F octahedra that share edges with two equivalent V(3)O3F3 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom. In the third V site, V(3) is bonded to one O(1), one O(2), one O(5), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share edges with two equivalent Li(3)O5F octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(3), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one V(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(2), one V(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.881
_cell_length_b   5.971
_cell_length_c   6.027
_cell_angle_alpha   119.382
_cell_angle_beta   89.790
_cell_angle_gamma   118.822
_symmetry_Int_Tables_number   1
_cell_volume   153.887
_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  0.012  0.987  0.024  1.0
  Li  Li1  1  0.747  0.013  0.233  1.0
  Li  Li2  1  0.371  0.501  0.624  1.0
  V  V3  1  0.357  0.003  0.605  1.0
  V  V4  1  0.364  0.480  0.131  1.0
  V  V5  1  0.877  0.004  0.624  1.0
  O  O6  1  0.155  0.013  0.381  1.0
  O  O7  1  0.607  0.464  0.370  1.0
  O  O8  1  0.610  0.590  0.830  1.0
  O  O9  1  0.154  0.417  0.428  1.0
  O  O10  1  0.142  0.548  0.869  1.0
  F  F11  1  0.628  0.999  0.384  1.0
  F  F12  1  0.124  0.992  0.872  1.0
  F  F13  1  0.604  0.989  0.875  1.0
[/CIF]
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The material described by Li3V3O5F3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(1) and one F(2) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one F(1) and one F(3) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form distorted LiO5F octahedra that share edges with two equivalent V(3)O3F3 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom. In the third V site, V(3) is bonded to one O(1), one O(2), one O(5), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share edges with two equivalent Li(3)O5F octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(3), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one V(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(2), one V(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one V(1), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.881
_cell_length_b   5.971
_cell_length_c   6.027
_cell_angle_alpha   119.382
_cell_angle_beta   89.790
_cell_angle_gamma   118.822
_symmetry_Int_Tables_number   1
_cell_volume   153.887
_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  0.012  0.987  0.024  1.0
  Li  Li1  1  0.747  0.013  0.233  1.0
  Li  Li2  1  0.371  0.501  0.624  1.0
  V  V3  1  0.357  0.003  0.605  1.0
  V  V4  1  0.364  0.480  0.131  1.0
  V  V5  1  0.877  0.004  0.624  1.0
  O  O6  1  0.155  0.013  0.381  1.0
  O  O7  1  0.607  0.464  0.370  1.0
  O  O8  1  0.610  0.590  0.830  1.0
  O  O9  1  0.154  0.417  0.428  1.0
  O  O10  1  0.142  0.548  0.869  1.0
  F  F11  1  0.628  0.999  0.384  1.0
  F  F12  1  0.124  0.992  0.872  1.0
  F  F13  1  0.604  0.989  0.875  1.0
[/CIF]
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