The compound described by LiV3O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted LiO3F3 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. In the third V site, V(3) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent F(3) atoms to form distorted VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_LiV3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.203
_cell_length_b   7.203
_cell_length_c   5.095
_cell_angle_alpha   89.231
_cell_angle_beta   89.231
_cell_angle_gamma   101.478
_symmetry_Int_Tables_number   1
_cell_volume   258.983
_cell_formula_units_Z   2
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  0.841  0.172  0.747  1.0
  Li  Li1  1  0.172  0.841  0.247  1.0
  V  V2  1  0.805  0.692  0.739  1.0
  V  V3  1  0.692  0.805  0.239  1.0
  V  V4  1  0.315  0.669  0.778  1.0
  V  V5  1  0.669  0.315  0.278  1.0
  V  V6  1  0.339  0.175  0.779  1.0
  V  V7  1  0.175  0.339  0.279  1.0
  O  O8  1  0.806  0.906  0.567  1.0
  O  O9  1  0.906  0.806  0.067  1.0
  O  O10  1  0.568  0.690  0.914  1.0
  O  O11  1  0.690  0.568  0.414  1.0
  O  O12  1  0.318  0.936  0.871  1.0
  O  O13  1  0.936  0.318  0.371  1.0
  O  O14  1  0.571  0.204  0.566  1.0
  O  O15  1  0.204  0.571  0.066  1.0
  O  O16  1  0.301  0.423  0.595  1.0
  O  O17  1  0.423  0.301  0.095  1.0
  F  F18  1  0.797  0.432  0.916  1.0
  F  F19  1  0.432  0.797  0.416  1.0
  F  F20  1  0.072  0.687  0.592  1.0
  F  F21  1  0.687  0.072  0.092  1.0
  F  F22  1  0.086  0.193  0.936  1.0
  F  F23  1  0.193  0.086  0.436  1.0
[/CIF]
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The compound described by LiV3O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted LiO3F3 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. In the third V site, V(3) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent F(3) atoms to form distorted VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_LiV3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.203
_cell_length_b   7.203
_cell_length_c   5.095
_cell_angle_alpha   89.231
_cell_angle_beta   89.231
_cell_angle_gamma   101.478
_symmetry_Int_Tables_number   1
_cell_volume   258.983
_cell_formula_units_Z   2
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  0.841  0.172  0.747  1.0
  Li  Li1  1  0.172  0.841  0.247  1.0
  V  V2  1  0.805  0.692  0.739  1.0
  V  V3  1  0.692  0.805  0.239  1.0
  V  V4  1  0.315  0.669  0.778  1.0
  V  V5  1  0.669  0.315  0.278  1.0
  V  V6  1  0.339  0.175  0.779  1.0
  V  V7  1  0.175  0.339  0.279  1.0
  O  O8  1  0.806  0.906  0.567  1.0
  O  O9  1  0.906  0.806  0.067  1.0
  O  O10  1  0.568  0.690  0.914  1.0
  O  O11  1  0.690  0.568  0.414  1.0
  O  O12  1  0.318  0.936  0.871  1.0
  O  O13  1  0.936  0.318  0.371  1.0
  O  O14  1  0.571  0.204  0.566  1.0
  O  O15  1  0.204  0.571  0.066  1.0
  O  O16  1  0.301  0.423  0.595  1.0
  O  O17  1  0.423  0.301  0.095  1.0
  F  F18  1  0.797  0.432  0.916  1.0
  F  F19  1  0.432  0.797  0.416  1.0
  F  F20  1  0.072  0.687  0.592  1.0
  F  F21  1  0.687  0.072  0.092  1.0
  F  F22  1  0.086  0.193  0.936  1.0
  F  F23  1  0.193  0.086  0.436  1.0
[/CIF]
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