The crystal structure described by LiV4O5F7 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(2), one F(6), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one F(1), one F(4), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(2)O3F3 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(6) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the third V site, V(3) is bonded to one O(1), one O(4), one O(5), one F(2), one F(3), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. In the fourth V site, V(4) is bonded to one O(1), one O(5), one F(1), one F(4), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O3F3 octahedra and corners with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-39°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. is represented by the CIF file [CIF]
data_LiV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.266
_cell_length_b   5.454
_cell_length_c   7.255
_cell_angle_alpha   93.769
_cell_angle_beta   90.427
_cell_angle_gamma   90.649
_symmetry_Int_Tables_number   1
_cell_volume   207.910
_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  0.980  0.581  0.201  1.0
  V  V1  1  0.510  0.494  0.479  1.0
  V  V2  1  0.482  0.494  0.975  1.0
  V  V3  1  0.012  0.031  0.021  1.0
  V  V4  1  0.003  0.997  0.516  1.0
  O  O5  1  0.923  0.981  0.254  1.0
  O  O6  1  0.595  0.500  0.252  1.0
  O  O7  1  0.426  0.503  0.745  1.0
  O  O8  1  0.185  0.315  0.047  1.0
  O  O9  1  0.071  0.992  0.748  1.0
  F  F10  1  0.814  0.312  0.546  1.0
  F  F11  1  0.809  0.691  0.968  1.0
  F  F12  1  0.691  0.195  0.960  1.0
  F  F13  1  0.683  0.808  0.545  1.0
  F  F14  1  0.314  0.186  0.455  1.0
  F  F15  1  0.300  0.799  0.054  1.0
  F  F16  1  0.182  0.671  0.441  1.0
[/CIF]
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The crystal structure described by LiV4O5F7 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(2), one F(6), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one F(1), one F(4), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(2)O3F3 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(6) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with four equivalent V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the third V site, V(3) is bonded to one O(1), one O(4), one O(5), one F(2), one F(3), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. In the fourth V site, V(4) is bonded to one O(1), one O(5), one F(1), one F(4), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O3F3 octahedra and corners with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-39°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. is represented by the CIF file [CIF]
data_LiV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.266
_cell_length_b   5.454
_cell_length_c   7.255
_cell_angle_alpha   93.769
_cell_angle_beta   90.427
_cell_angle_gamma   90.649
_symmetry_Int_Tables_number   1
_cell_volume   207.910
_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  0.980  0.581  0.201  1.0
  V  V1  1  0.510  0.494  0.479  1.0
  V  V2  1  0.482  0.494  0.975  1.0
  V  V3  1  0.012  0.031  0.021  1.0
  V  V4  1  0.003  0.997  0.516  1.0
  O  O5  1  0.923  0.981  0.254  1.0
  O  O6  1  0.595  0.500  0.252  1.0
  O  O7  1  0.426  0.503  0.745  1.0
  O  O8  1  0.185  0.315  0.047  1.0
  O  O9  1  0.071  0.992  0.748  1.0
  F  F10  1  0.814  0.312  0.546  1.0
  F  F11  1  0.809  0.691  0.968  1.0
  F  F12  1  0.691  0.195  0.960  1.0
  F  F13  1  0.683  0.808  0.545  1.0
  F  F14  1  0.314  0.186  0.455  1.0
  F  F15  1  0.300  0.799  0.054  1.0
  F  F16  1  0.182  0.671  0.441  1.0
[/CIF]
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