The material structure described by LiV6O7F5 crystallizes in the monoclinic P2 space group. Li(1) is bonded to one O(1), one O(4), one O(6), and one F(4) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one V(1)O3F3 octahedra,  a cornercorner with one V(6)O3F3 octahedra,  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one V(8)O4F2 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(5)O3F3 octahedra,  an edgeedge with one V(3)O4F2 octahedra, and  an edgeedge with one V(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 57-70°. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(6), one F(2), and two equivalent F(1) atoms to form VO3F3 octahedra that share corners with four equivalent V(3)O4F2 octahedra, corners with four equivalent V(7)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(5) atoms to form VO4F2 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(5)O3F3 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(5), one F(2), and one F(4) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(1)O3F3 octahedra, corners with two equivalent V(4)O3F3 octahedra, corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(3)O4F2 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-56°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(6), one F(1), and two equivalent F(6) atoms to form VO3F3 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(3)O4F2 octahedra, corners with two equivalent V(7)O4F2 octahedra, corners with two equivalent V(8)O4F2 octahedra,  an edgeedge with one V(1)O3F3 octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth V site, V(5) is bonded to one O(4), one O(5), one O(7), one F(4), and two equivalent F(5) atoms to form VO3F3 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(3)O4F2 octahedra, corners with two equivalent V(7)O4F2 octahedra, corners with two equivalent V(8)O4F2 octahedra,  an edgeedge with one V(5)O3F3 octahedra,  an edgeedge with one V(6)O3F3 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the sixth V site, V(6) is bonded to one O(8), two equivalent O(5), one F(3), and two equivalent F(4) atoms to form VO3F3 octahedra that share corners with four equivalent V(3)O4F2 octahedra, corners with four equivalent V(7)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the seventh V site, V(7) is bonded to one O(4), one O(6), one O(7), one O(8), one F(1), and one F(3) atom to form VO4F2 octahedra that share corners with two equivalent V(1)O3F3 octahedra, corners with two equivalent V(4)O3F3 octahedra, corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra,  an edgeedge with one V(7)O4F2 octahedra,  an edgeedge with one V(8)O4F2 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-55°. In the eighth V site, V(8) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent F(6) atoms to form VO4F2 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(5)O3F3 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), one V(3), and one V(4) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded to one Li(1), one V(5), one V(7), and one V(8) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(3), one V(5), and one V(6) atom. In the sixth O site, O(6) is bonded to one Li(1), one V(1), one V(4), and one V(7) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(5), one V(7), and one V(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one V(6) and two equivalent V(7) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one V(1), one V(4), and one V(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(6) and two equivalent V(7) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one V(3), one V(5), and one V(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(5) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one V(8) and two equivalent V(4) atoms. is represented by the CIF card [CIF]
data_LiV6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.597
_cell_length_b   7.011
_cell_length_c   9.264
_cell_angle_alpha   89.487
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   428.494
_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  0.740  0.760  0.262  1.0
  Li  Li1  1  0.740  0.240  0.738  1.0
  V  V2  1  0.970  0.000  0.000  1.0
  V  V3  1  0.507  0.000  0.500  1.0
  V  V4  1  0.498  0.954  0.829  1.0
  V  V5  1  0.013  0.005  0.328  1.0
  V  V6  1  0.494  0.520  0.670  1.0
  V  V7  1  0.494  0.480  0.330  1.0
  V  V8  1  0.480  0.500  0.000  1.0
  V  V9  1  0.015  0.525  0.173  1.0
  V  V10  1  0.001  0.500  0.500  1.0
  V  V11  1  0.498  0.046  0.171  1.0
  V  V12  1  0.015  0.475  0.827  1.0
  V  V13  1  0.013  0.995  0.672  1.0
  O  O14  1  0.708  0.995  0.665  1.0
  O  O15  1  0.677  0.000  0.000  1.0
  O  O16  1  0.309  0.988  0.665  1.0
  O  O17  1  0.803  0.513  0.333  1.0
  O  O18  1  0.803  0.487  0.667  1.0
  O  O19  1  0.499  0.683  0.837  1.0
  O  O20  1  0.992  0.812  0.168  1.0
  O  O21  1  0.499  0.317  0.163  1.0
  O  O22  1  0.204  0.501  0.341  1.0
  O  O23  1  0.204  0.499  0.659  1.0
  O  O24  1  0.189  0.500  0.000  1.0
  O  O25  1  0.708  0.005  0.335  1.0
  O  O26  1  0.309  0.012  0.335  1.0
  O  O27  1  0.992  0.188  0.832  1.0
  F  F28  1  0.998  0.793  0.837  1.0
  F  F29  1  0.285  0.000  0.000  1.0
  F  F30  1  0.797  0.500  0.000  1.0
  F  F31  1  0.498  0.701  0.169  1.0
  F  F32  1  0.508  0.697  0.492  1.0
  F  F33  1  0.998  0.207  0.163  1.0
  F  F34  1  0.005  0.805  0.499  1.0
  F  F35  1  0.508  0.303  0.508  1.0
  F  F36  1  0.498  0.299  0.831  1.0
  F  F37  1  0.005  0.195  0.501  1.0
[/CIF]
.
The material structure described by LiV6O7F5 crystallizes in the monoclinic P2 space group. Li(1) is bonded to one O(1), one O(4), one O(6), and one F(4) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one V(1)O3F3 octahedra,  a cornercorner with one V(6)O3F3 octahedra,  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one V(8)O4F2 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(5)O3F3 octahedra,  an edgeedge with one V(3)O4F2 octahedra, and  an edgeedge with one V(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 57-70°. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(6), one F(2), and two equivalent F(1) atoms to form VO3F3 octahedra that share corners with four equivalent V(3)O4F2 octahedra, corners with four equivalent V(7)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(5) atoms to form VO4F2 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(5)O3F3 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(5), one F(2), and one F(4) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(1)O3F3 octahedra, corners with two equivalent V(4)O3F3 octahedra, corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(3)O4F2 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-56°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(6), one F(1), and two equivalent F(6) atoms to form VO3F3 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(3)O4F2 octahedra, corners with two equivalent V(7)O4F2 octahedra, corners with two equivalent V(8)O4F2 octahedra,  an edgeedge with one V(1)O3F3 octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth V site, V(5) is bonded to one O(4), one O(5), one O(7), one F(4), and two equivalent F(5) atoms to form VO3F3 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(3)O4F2 octahedra, corners with two equivalent V(7)O4F2 octahedra, corners with two equivalent V(8)O4F2 octahedra,  an edgeedge with one V(5)O3F3 octahedra,  an edgeedge with one V(6)O3F3 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the sixth V site, V(6) is bonded to one O(8), two equivalent O(5), one F(3), and two equivalent F(4) atoms to form VO3F3 octahedra that share corners with four equivalent V(3)O4F2 octahedra, corners with four equivalent V(7)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the seventh V site, V(7) is bonded to one O(4), one O(6), one O(7), one O(8), one F(1), and one F(3) atom to form VO4F2 octahedra that share corners with two equivalent V(1)O3F3 octahedra, corners with two equivalent V(4)O3F3 octahedra, corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra,  an edgeedge with one V(7)O4F2 octahedra,  an edgeedge with one V(8)O4F2 octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-55°. In the eighth V site, V(8) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent F(6) atoms to form VO4F2 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(5)O3F3 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent V(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), one V(3), and one V(4) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded to one Li(1), one V(5), one V(7), and one V(8) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(3), one V(5), and one V(6) atom. In the sixth O site, O(6) is bonded to one Li(1), one V(1), one V(4), and one V(7) atom to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(5), one V(7), and one V(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one V(6) and two equivalent V(7) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one V(1), one V(4), and one V(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(6) and two equivalent V(7) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one V(3), one V(5), and one V(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(5) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one V(8) and two equivalent V(4) atoms. is represented by the CIF card [CIF]
data_LiV6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.597
_cell_length_b   7.011
_cell_length_c   9.264
_cell_angle_alpha   89.487
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   428.494
_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  0.740  0.760  0.262  1.0
  Li  Li1  1  0.740  0.240  0.738  1.0
  V  V2  1  0.970  0.000  0.000  1.0
  V  V3  1  0.507  0.000  0.500  1.0
  V  V4  1  0.498  0.954  0.829  1.0
  V  V5  1  0.013  0.005  0.328  1.0
  V  V6  1  0.494  0.520  0.670  1.0
  V  V7  1  0.494  0.480  0.330  1.0
  V  V8  1  0.480  0.500  0.000  1.0
  V  V9  1  0.015  0.525  0.173  1.0
  V  V10  1  0.001  0.500  0.500  1.0
  V  V11  1  0.498  0.046  0.171  1.0
  V  V12  1  0.015  0.475  0.827  1.0
  V  V13  1  0.013  0.995  0.672  1.0
  O  O14  1  0.708  0.995  0.665  1.0
  O  O15  1  0.677  0.000  0.000  1.0
  O  O16  1  0.309  0.988  0.665  1.0
  O  O17  1  0.803  0.513  0.333  1.0
  O  O18  1  0.803  0.487  0.667  1.0
  O  O19  1  0.499  0.683  0.837  1.0
  O  O20  1  0.992  0.812  0.168  1.0
  O  O21  1  0.499  0.317  0.163  1.0
  O  O22  1  0.204  0.501  0.341  1.0
  O  O23  1  0.204  0.499  0.659  1.0
  O  O24  1  0.189  0.500  0.000  1.0
  O  O25  1  0.708  0.005  0.335  1.0
  O  O26  1  0.309  0.012  0.335  1.0
  O  O27  1  0.992  0.188  0.832  1.0
  F  F28  1  0.998  0.793  0.837  1.0
  F  F29  1  0.285  0.000  0.000  1.0
  F  F30  1  0.797  0.500  0.000  1.0
  F  F31  1  0.498  0.701  0.169  1.0
  F  F32  1  0.508  0.697  0.492  1.0
  F  F33  1  0.998  0.207  0.163  1.0
  F  F34  1  0.005  0.805  0.499  1.0
  F  F35  1  0.508  0.303  0.508  1.0
  F  F36  1  0.498  0.299  0.831  1.0
  F  F37  1  0.005  0.195  0.501  1.0
[/CIF]
.