The crystal structure described by LiV3O5F3 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(8), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent V(4)O3F3 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(9), one F(4), and two equivalent F(6) atoms to form distorted LiO3F3 octahedra that share corners with two equivalent V(3)O5F octahedra and edges with two equivalent Li(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(6), two equivalent O(1), one F(1), and one F(5) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(2), one O(7), two equivalent O(5), and one F(2) atom. In the third V site, V(3) is bonded to one O(10), one O(2), one O(6), two equivalent O(3), and one F(4) atom to form VO5F octahedra that share corners with two equivalent Li(2)O3F3 octahedra and corners with two equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 20-61°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one O(8), one F(3), and two equivalent F(5) atoms to form distorted VO3F3 octahedra that share corners with two equivalent Li(1)O2F4 octahedra and corners with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(5), one O(8), two equivalent O(7), and one F(6) atom. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(9), two equivalent O(10), and one F(3) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one V(4), one V(6), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one V(6) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(5) and two equivalent V(2) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(5) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(4), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one V(6) atom. In the tenth O site, O(10) is bonded to one V(1), one V(3), and two equivalent V(6) atoms to form a mixture of corner and edge-sharing OV4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one V(4) and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(4) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(5) atom. is represented by the CIF file [CIF]
data_LiV3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.790
_cell_length_b   6.663
_cell_length_c   12.250
_cell_angle_alpha   75.885
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.009
_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  0.000  0.186  0.301  1.0
  Li  Li1  1  0.500  0.809  0.688  1.0
  V  V2  1  0.500  0.135  0.059  1.0
  V  V3  1  0.500  0.316  0.538  1.0
  V  V4  1  0.500  0.244  0.812  1.0
  V  V5  1  0.000  0.735  0.201  1.0
  V  V6  1  0.000  0.684  0.461  1.0
  V  V7  1  0.000  0.890  0.916  1.0
  O  O8  1  0.000  0.039  0.080  1.0
  O  O9  1  0.500  0.144  0.674  1.0
  O  O10  1  0.000  0.194  0.827  1.0
  O  O11  1  0.000  0.495  0.278  1.0
  O  O12  1  0.000  0.384  0.518  1.0
  O  O13  1  0.500  0.352  0.950  1.0
  O  O14  1  0.500  0.614  0.481  1.0
  O  O15  1  0.000  0.864  0.330  1.0
  O  O16  1  0.000  0.776  0.811  1.0
  O  O17  1  0.500  0.970  0.935  1.0
  F  F18  1  0.500  0.209  0.198  1.0
  F  F19  1  0.500  0.173  0.425  1.0
  F  F20  1  0.000  0.658  0.052  1.0
  F  F21  1  0.500  0.507  0.714  1.0
  F  F22  1  0.500  0.797  0.175  1.0
  F  F23  1  0.000  0.825  0.576  1.0
[/CIF]
.
The crystal structure described by LiV3O5F3 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(8), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent V(4)O3F3 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(9), one F(4), and two equivalent F(6) atoms to form distorted LiO3F3 octahedra that share corners with two equivalent V(3)O5F octahedra and edges with two equivalent Li(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(10), one O(6), two equivalent O(1), one F(1), and one F(5) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(2), one O(7), two equivalent O(5), and one F(2) atom. In the third V site, V(3) is bonded to one O(10), one O(2), one O(6), two equivalent O(3), and one F(4) atom to form VO5F octahedra that share corners with two equivalent Li(2)O3F3 octahedra and corners with two equivalent V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 20-61°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one O(8), one F(3), and two equivalent F(5) atoms to form distorted VO3F3 octahedra that share corners with two equivalent Li(1)O2F4 octahedra and corners with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(5), one O(8), two equivalent O(7), and one F(6) atom. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(9), two equivalent O(10), and one F(3) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one V(4), one V(6), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one V(6) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(5) and two equivalent V(2) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(5) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(4), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one V(6) atom. In the tenth O site, O(10) is bonded to one V(1), one V(3), and two equivalent V(6) atoms to form a mixture of corner and edge-sharing OV4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one V(4) and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(4) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(5) atom. is represented by the CIF file [CIF]
data_LiV3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.790
_cell_length_b   6.663
_cell_length_c   12.250
_cell_angle_alpha   75.885
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.009
_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  0.000  0.186  0.301  1.0
  Li  Li1  1  0.500  0.809  0.688  1.0
  V  V2  1  0.500  0.135  0.059  1.0
  V  V3  1  0.500  0.316  0.538  1.0
  V  V4  1  0.500  0.244  0.812  1.0
  V  V5  1  0.000  0.735  0.201  1.0
  V  V6  1  0.000  0.684  0.461  1.0
  V  V7  1  0.000  0.890  0.916  1.0
  O  O8  1  0.000  0.039  0.080  1.0
  O  O9  1  0.500  0.144  0.674  1.0
  O  O10  1  0.000  0.194  0.827  1.0
  O  O11  1  0.000  0.495  0.278  1.0
  O  O12  1  0.000  0.384  0.518  1.0
  O  O13  1  0.500  0.352  0.950  1.0
  O  O14  1  0.500  0.614  0.481  1.0
  O  O15  1  0.000  0.864  0.330  1.0
  O  O16  1  0.000  0.776  0.811  1.0
  O  O17  1  0.500  0.970  0.935  1.0
  F  F18  1  0.500  0.209  0.198  1.0
  F  F19  1  0.500  0.173  0.425  1.0
  F  F20  1  0.000  0.658  0.052  1.0
  F  F21  1  0.500  0.507  0.714  1.0
  F  F22  1  0.500  0.797  0.175  1.0
  F  F23  1  0.000  0.825  0.576  1.0
[/CIF]
.