The material 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(9), 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 23-56°. In the second Li site, Li(2) is bonded to one O(2), one O(8), two equivalent F(5), and two equivalent F(6) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent V(6)O4F2 octahedra and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 62°. 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(4) 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 in a 6-coordinate geometry to one O(10), one O(2), one O(6), one O(8), and two equivalent O(3) atoms. In the fourth V site, V(4) is bonded to one O(1), one O(4), one O(9), one F(3), and two equivalent F(4) atoms to form distorted VO3F3 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent V(4)O3F3 octahedra, and  an edgeedge with one V(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-56°. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(5), one O(9), two equivalent O(7), and one F(5) atom. In the sixth V site, V(6) is bonded to one O(1), one O(3), two equivalent O(10), one F(3), and one F(6) atom to form VO4F2 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent V(6)O4F2 octahedra, and  an edgeedge with one V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. 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 distorted corner-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 distorted trigonal planar geometry to one V(6) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a distorted 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 distorted bent 150 degrees geometry to one Li(2) and one V(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(6) atoms. 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 trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a water-like geometry to one V(4) and one V(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(4) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(5) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Li(2) and one V(6) atom. is represented by the CIF card [CIF]
data_LiV3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.835
_cell_length_b   6.656
_cell_length_c   12.053
_cell_angle_alpha   77.406
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.253
_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  0.181  0.313  1.0
  Li  Li1  1  0.500  0.812  0.679  1.0
  V  V2  1  0.500  0.136  0.056  1.0
  V  V3  1  0.500  0.321  0.544  1.0
  V  V4  1  0.500  0.271  0.799  1.0
  V  V5  1  0.000  0.727  0.201  1.0
  V  V6  1  0.000  0.680  0.461  1.0
  V  V7  1  0.000  0.920  0.925  1.0
  O  O8  1  0.000  0.035  0.070  1.0
  O  O9  1  0.500  0.126  0.670  1.0
  O  O10  1  0.000  0.182  0.829  1.0
  O  O11  1  0.000  0.492  0.280  1.0
  O  O12  1  0.000  0.388  0.524  1.0
  O  O13  1  0.500  0.352  0.953  1.0
  O  O14  1  0.500  0.616  0.476  1.0
  O  O15  1  0.500  0.501  0.711  1.0
  O  O16  1  0.000  0.864  0.330  1.0
  O  O17  1  0.500  0.967  0.935  1.0
  F  F18  1  0.500  0.206  0.199  1.0
  F  F19  1  0.500  0.180  0.426  1.0
  F  F20  1  0.000  0.662  0.047  1.0
  F  F21  1  0.500  0.795  0.176  1.0
  F  F22  1  0.000  0.821  0.579  1.0
  F  F23  1  0.000  0.767  0.817  1.0
[/CIF]
.
The material 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(9), 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 23-56°. In the second Li site, Li(2) is bonded to one O(2), one O(8), two equivalent F(5), and two equivalent F(6) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent V(6)O4F2 octahedra and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 62°. 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(4) 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 in a 6-coordinate geometry to one O(10), one O(2), one O(6), one O(8), and two equivalent O(3) atoms. In the fourth V site, V(4) is bonded to one O(1), one O(4), one O(9), one F(3), and two equivalent F(4) atoms to form distorted VO3F3 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent V(4)O3F3 octahedra, and  an edgeedge with one V(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-56°. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(5), one O(9), two equivalent O(7), and one F(5) atom. In the sixth V site, V(6) is bonded to one O(1), one O(3), two equivalent O(10), one F(3), and one F(6) atom to form VO4F2 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent V(6)O4F2 octahedra, and  an edgeedge with one V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. 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 distorted corner-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 distorted trigonal planar geometry to one V(6) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a distorted 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 distorted bent 150 degrees geometry to one Li(2) and one V(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(6) atoms. 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 trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the third F site, F(3) is bonded in a water-like geometry to one V(4) and one V(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(4) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(5) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Li(2) and one V(6) atom. is represented by the CIF card [CIF]
data_LiV3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.835
_cell_length_b   6.656
_cell_length_c   12.053
_cell_angle_alpha   77.406
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   300.253
_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  0.181  0.313  1.0
  Li  Li1  1  0.500  0.812  0.679  1.0
  V  V2  1  0.500  0.136  0.056  1.0
  V  V3  1  0.500  0.321  0.544  1.0
  V  V4  1  0.500  0.271  0.799  1.0
  V  V5  1  0.000  0.727  0.201  1.0
  V  V6  1  0.000  0.680  0.461  1.0
  V  V7  1  0.000  0.920  0.925  1.0
  O  O8  1  0.000  0.035  0.070  1.0
  O  O9  1  0.500  0.126  0.670  1.0
  O  O10  1  0.000  0.182  0.829  1.0
  O  O11  1  0.000  0.492  0.280  1.0
  O  O12  1  0.000  0.388  0.524  1.0
  O  O13  1  0.500  0.352  0.953  1.0
  O  O14  1  0.500  0.616  0.476  1.0
  O  O15  1  0.500  0.501  0.711  1.0
  O  O16  1  0.000  0.864  0.330  1.0
  O  O17  1  0.500  0.967  0.935  1.0
  F  F18  1  0.500  0.206  0.199  1.0
  F  F19  1  0.500  0.180  0.426  1.0
  F  F20  1  0.000  0.662  0.047  1.0
  F  F21  1  0.500  0.795  0.176  1.0
  F  F22  1  0.000  0.821  0.579  1.0
  F  F23  1  0.000  0.767  0.817  1.0
[/CIF]
.