The material described by Li3VO3F crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(2), one F(1), and one F(3) atom. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(4), and one F(4) atom to form LiO4F square pyramids that share  a cornercorner with one Li(5)O4F2 octahedra,  a cornercorner with one Li(10)O5F octahedra,  a cornercorner with one Li(3)O5F octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one V(4)O3F3 octahedra,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-86°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(9), and one F(1) atom to form distorted LiO5F octahedra that share corners with two equivalent Li(12)O4F2 octahedra, corners with two equivalent Li(5)O4F2 octahedra, corners with two equivalent V(2)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one O(11), one O(4), one O(8), one F(2), and one F(3) atom. In the fifth Li site, Li(5) is bonded to one O(3), one O(7), one O(8), one O(9), one F(3), and one F(4) atom to form distorted LiO4F2 octahedra that share corners with two equivalent Li(12)O4F2 octahedra, corners with two equivalent Li(3)O5F octahedra, corners with two equivalent V(2)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(6), one O(8), one F(1), and one F(4) atom. In the seventh Li site, Li(7) is bonded in a 1-coordinate geometry to one O(1), one O(2), one O(4), one O(9), one F(2), and one F(4) atom. In the eighth Li site, Li(8) is bonded to one O(1), one O(10), one O(11), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(10)O5F octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent V(3)O5F octahedra,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-24°. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(10)O5F octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent V(3)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-34°. In the tenth Li site, Li(10) is bonded to one O(12), one O(2), one O(3), one O(5), one O(8), and one F(2) atom to form distorted LiO5F octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent V(3)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-34°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(12), one O(4), one O(5), one O(7), and one F(3) atom to form LiO5F octahedra that share  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(2)O5F octahedra,  an edgeedge with one V(3)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. In the twelfth Li site, Li(12) is bonded to one O(10), one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form LiO4F2 octahedra that share corners with two equivalent Li(5)O4F2 octahedra, corners with two equivalent Li(3)O5F octahedra, corners with two equivalent V(2)O5F octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(3)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-20°. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(11), one O(5), one O(7), one F(1), one F(2), and one F(4) atom. In the second V site, V(2) is bonded to one O(10), one O(2), one O(4), one O(7), one O(8), and one F(1) atom to form VO5F octahedra that share corners with two equivalent Li(12)O4F2 octahedra, corners with two equivalent Li(5)O4F2 octahedra, corners with two equivalent Li(3)O5F octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(3)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-18°. In the third V site, V(3) is bonded to one O(10), one O(12), one O(6), one O(7), one O(9), and one F(2) atom to form VO5F octahedra that share corners with two equivalent Li(10)O5F octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-19°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(3), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one V(3)O5F octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(6), one Li(7), one Li(8), one Li(9), and one V(4) atom to form distorted OLi5V octahedra that share corners with two equivalent O(11)Li5V octahedra, corners with two equivalent O(12)Li5V octahedra, corners with two equivalent F(2)Li3V3 octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 1-20°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(12), one Li(7), one Li(9), and one V(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(10), one Li(3), one Li(5), one Li(9), and one V(4) atom. In the fourth O site, O(4) is bonded to one Li(11), one Li(2), one Li(3), one Li(4), one Li(7), and one V(2) atom to form OLi5V octahedra that share corners with two equivalent F(1)Li3V3 octahedra, corners with two equivalent F(3)Li5V octahedra, corners with two equivalent F(4)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(12), one Li(3), one Li(8), and one V(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(3), one Li(6), one Li(9), and one V(3) atom. In the seventh O site, O(7) is bonded to one Li(11), one Li(5), one Li(9), one V(1), one V(2), and one V(3) atom to form distorted OLi3V3 octahedra that share  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(2)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(10), one Li(4), one Li(5), one Li(6), one Li(8), and one V(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(7), one Li(8), and one V(3) atom. In the tenth O site, O(10) is bonded to one Li(12), one Li(2), one Li(8), one V(2), one V(3), and one V(4) atom to form OLi3V3 octahedra that share  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(2)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Li(4), one Li(8), one Li(9), and one V(1) atom to form distorted OLi5V octahedra that share corners with two equivalent O(1)Li5V octahedra, corners with two equivalent O(12)Li5V octahedra, corners with two equivalent F(2)Li3V3 octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(10), one Li(11), one Li(2), one Li(6), and one V(3) atom to form OLi5V octahedra that share corners with two equivalent O(1)Li5V octahedra, corners with two equivalent O(11)Li5V octahedra, corners with two equivalent F(2)Li3V3 octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), one Li(6), one V(1), one V(2), and one V(4) atom to form FLi3V3 octahedra that share corners with two equivalent O(4)Li5V octahedra, corners with two equivalent F(3)Li5V octahedra, corners with two equivalent F(4)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. In the second F site, F(2) is bonded to one Li(10), one Li(4), one Li(7), one V(1), one V(3), and one V(4) atom to form FLi3V3 octahedra that share corners with two equivalent O(1)Li5V octahedra, corners with two equivalent O(11)Li5V octahedra, corners with two equivalent O(12)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 6-26°. In the third F site, F(3) is bonded to one Li(1), one Li(11), one Li(12), one Li(4), one Li(5), and one V(4) atom to form FLi5V octahedra that share corners with two equivalent O(4)Li5V octahedra, corners with two equivalent F(1)Li3V3 octahedra, corners with two equivalent F(4)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the fourth F site, F(4) is bonded to one Li(12), one Li(2), one Li(5), one Li(6), one Li(7), and one V(1) atom to form FLi5V octahedra that share corners with two equivalent O(4)Li5V octahedra, corners with two equivalent F(1)Li3V3 octahedra, corners with two equivalent F(3)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. is represented by the CIF file [CIF]
data_Li3VO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.201
_cell_length_b   7.213
_cell_length_c   7.230
_cell_angle_alpha   109.841
_cell_angle_beta   108.954
_cell_angle_gamma   109.443
_symmetry_Int_Tables_number   1
_cell_volume   289.703
_cell_formula_units_Z   4
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  0.225  0.724  0.260  1.0
  Li  Li1  1  0.761  0.768  0.748  1.0
  Li  Li2  1  0.484  0.749  0.005  1.0
  Li  Li3  1  0.536  0.021  0.730  1.0
  Li  Li4  1  0.503  0.233  0.504  1.0
  Li  Li5  1  0.014  0.516  0.741  1.0
  Li  Li6  1  0.737  0.218  0.270  1.0
  Li  Li7  1  0.754  0.015  0.494  1.0
  Li  Li8  1  0.245  0.498  0.503  1.0
  Li  Li9  1  0.767  0.509  0.997  1.0
  Li  Li10  1  0.006  0.010  0.252  1.0
  Li  Li11  1  0.016  0.753  0.494  1.0
  V  V12  1  0.463  0.482  0.259  1.0
  V  V13  1  0.980  0.257  0.000  1.0
  V  V14  1  0.244  0.977  1.000  1.0
  V  V15  1  0.239  0.259  0.741  1.0
  O  O16  1  0.038  0.269  0.486  1.0
  O  O17  1  0.004  0.525  0.237  1.0
  O  O18  1  0.440  0.447  0.776  1.0
  O  O19  1  0.753  0.997  0.002  1.0
  O  O20  1  0.780  0.775  0.222  1.0
  O  O21  1  0.242  0.722  0.764  1.0
  O  O22  1  0.284  0.272  0.247  1.0
  O  O23  1  0.707  0.237  0.768  1.0
  O  O24  1  0.542  0.013  0.234  1.0
  O  O25  1  0.021  0.012  0.754  1.0
  O  O26  1  0.493  0.725  0.513  1.0
  O  O27  1  0.999  0.769  0.998  1.0
  F  F28  1  0.253  0.497  0.997  1.0
  F  F29  1  0.480  0.243  0.004  1.0
  F  F30  1  0.238  0.998  0.504  1.0
  F  F31  1  0.752  0.510  0.498  1.0
[/CIF]
.
The material described by Li3VO3F crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(2), one F(1), and one F(3) atom. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(4), and one F(4) atom to form LiO4F square pyramids that share  a cornercorner with one Li(5)O4F2 octahedra,  a cornercorner with one Li(10)O5F octahedra,  a cornercorner with one Li(3)O5F octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one V(4)O3F3 octahedra,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-86°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(9), and one F(1) atom to form distorted LiO5F octahedra that share corners with two equivalent Li(12)O4F2 octahedra, corners with two equivalent Li(5)O4F2 octahedra, corners with two equivalent V(2)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one O(11), one O(4), one O(8), one F(2), and one F(3) atom. In the fifth Li site, Li(5) is bonded to one O(3), one O(7), one O(8), one O(9), one F(3), and one F(4) atom to form distorted LiO4F2 octahedra that share corners with two equivalent Li(12)O4F2 octahedra, corners with two equivalent Li(3)O5F octahedra, corners with two equivalent V(2)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(6), one O(8), one F(1), and one F(4) atom. In the seventh Li site, Li(7) is bonded in a 1-coordinate geometry to one O(1), one O(2), one O(4), one O(9), one F(2), and one F(4) atom. In the eighth Li site, Li(8) is bonded to one O(1), one O(10), one O(11), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(10)O5F octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent V(3)O5F octahedra,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-24°. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(10)O5F octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent V(3)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-34°. In the tenth Li site, Li(10) is bonded to one O(12), one O(2), one O(3), one O(5), one O(8), and one F(2) atom to form distorted LiO5F octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent V(3)O5F octahedra,  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 8-34°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(12), one O(4), one O(5), one O(7), and one F(3) atom to form LiO5F octahedra that share  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(2)O5F octahedra,  an edgeedge with one V(3)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. In the twelfth Li site, Li(12) is bonded to one O(10), one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form LiO4F2 octahedra that share corners with two equivalent Li(5)O4F2 octahedra, corners with two equivalent Li(3)O5F octahedra, corners with two equivalent V(2)O5F octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(3)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-20°. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(11), one O(5), one O(7), one F(1), one F(2), and one F(4) atom. In the second V site, V(2) is bonded to one O(10), one O(2), one O(4), one O(7), one O(8), and one F(1) atom to form VO5F octahedra that share corners with two equivalent Li(12)O4F2 octahedra, corners with two equivalent Li(5)O4F2 octahedra, corners with two equivalent Li(3)O5F octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(3)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-18°. In the third V site, V(3) is bonded to one O(10), one O(12), one O(6), one O(7), one O(9), and one F(2) atom to form VO5F octahedra that share corners with two equivalent Li(10)O5F octahedra, corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Li(9)O6 octahedra,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 7-19°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(3), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share  a cornercorner with one Li(2)O4F square pyramid,  an edgeedge with one Li(12)O4F2 octahedra,  an edgeedge with one Li(5)O4F2 octahedra,  an edgeedge with one Li(10)O5F octahedra,  an edgeedge with one Li(11)O5F octahedra,  an edgeedge with one Li(3)O5F octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one V(3)O5F octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(6), one Li(7), one Li(8), one Li(9), and one V(4) atom to form distorted OLi5V octahedra that share corners with two equivalent O(11)Li5V octahedra, corners with two equivalent O(12)Li5V octahedra, corners with two equivalent F(2)Li3V3 octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 1-20°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(12), one Li(7), one Li(9), and one V(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(10), one Li(3), one Li(5), one Li(9), and one V(4) atom. In the fourth O site, O(4) is bonded to one Li(11), one Li(2), one Li(3), one Li(4), one Li(7), and one V(2) atom to form OLi5V octahedra that share corners with two equivalent F(1)Li3V3 octahedra, corners with two equivalent F(3)Li5V octahedra, corners with two equivalent F(4)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(12), one Li(3), one Li(8), and one V(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(3), one Li(6), one Li(9), and one V(3) atom. In the seventh O site, O(7) is bonded to one Li(11), one Li(5), one Li(9), one V(1), one V(2), and one V(3) atom to form distorted OLi3V3 octahedra that share  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(2)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(10), one Li(4), one Li(5), one Li(6), one Li(8), and one V(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(7), one Li(8), and one V(3) atom. In the tenth O site, O(10) is bonded to one Li(12), one Li(2), one Li(8), one V(2), one V(3), and one V(4) atom to form OLi3V3 octahedra that share  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(2)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Li(4), one Li(8), one Li(9), and one V(1) atom to form distorted OLi5V octahedra that share corners with two equivalent O(1)Li5V octahedra, corners with two equivalent O(12)Li5V octahedra, corners with two equivalent F(2)Li3V3 octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(10), one Li(11), one Li(2), one Li(6), and one V(3) atom to form OLi5V octahedra that share corners with two equivalent O(1)Li5V octahedra, corners with two equivalent O(11)Li5V octahedra, corners with two equivalent F(2)Li3V3 octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(3), one Li(6), one V(1), one V(2), and one V(4) atom to form FLi3V3 octahedra that share corners with two equivalent O(4)Li5V octahedra, corners with two equivalent F(3)Li5V octahedra, corners with two equivalent F(4)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. In the second F site, F(2) is bonded to one Li(10), one Li(4), one Li(7), one V(1), one V(3), and one V(4) atom to form FLi3V3 octahedra that share corners with two equivalent O(1)Li5V octahedra, corners with two equivalent O(11)Li5V octahedra, corners with two equivalent O(12)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li5V octahedra,  an edgeedge with one F(1)Li3V3 octahedra,  an edgeedge with one F(3)Li5V octahedra, and  an edgeedge with one F(4)Li5V octahedra. The corner-sharing octahedral tilt angles range from 6-26°. In the third F site, F(3) is bonded to one Li(1), one Li(11), one Li(12), one Li(4), one Li(5), and one V(4) atom to form FLi5V octahedra that share corners with two equivalent O(4)Li5V octahedra, corners with two equivalent F(1)Li3V3 octahedra, corners with two equivalent F(4)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the fourth F site, F(4) is bonded to one Li(12), one Li(2), one Li(5), one Li(6), one Li(7), and one V(1) atom to form FLi5V octahedra that share corners with two equivalent O(4)Li5V octahedra, corners with two equivalent F(1)Li3V3 octahedra, corners with two equivalent F(3)Li5V octahedra,  an edgeedge with one O(10)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra,  an edgeedge with one O(1)Li5V octahedra,  an edgeedge with one O(11)Li5V octahedra,  an edgeedge with one O(12)Li5V octahedra, and  an edgeedge with one F(2)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. is represented by the CIF file [CIF]
data_Li3VO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.201
_cell_length_b   7.213
_cell_length_c   7.230
_cell_angle_alpha   109.841
_cell_angle_beta   108.954
_cell_angle_gamma   109.443
_symmetry_Int_Tables_number   1
_cell_volume   289.703
_cell_formula_units_Z   4
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  0.225  0.724  0.260  1.0
  Li  Li1  1  0.761  0.768  0.748  1.0
  Li  Li2  1  0.484  0.749  0.005  1.0
  Li  Li3  1  0.536  0.021  0.730  1.0
  Li  Li4  1  0.503  0.233  0.504  1.0
  Li  Li5  1  0.014  0.516  0.741  1.0
  Li  Li6  1  0.737  0.218  0.270  1.0
  Li  Li7  1  0.754  0.015  0.494  1.0
  Li  Li8  1  0.245  0.498  0.503  1.0
  Li  Li9  1  0.767  0.509  0.997  1.0
  Li  Li10  1  0.006  0.010  0.252  1.0
  Li  Li11  1  0.016  0.753  0.494  1.0
  V  V12  1  0.463  0.482  0.259  1.0
  V  V13  1  0.980  0.257  0.000  1.0
  V  V14  1  0.244  0.977  1.000  1.0
  V  V15  1  0.239  0.259  0.741  1.0
  O  O16  1  0.038  0.269  0.486  1.0
  O  O17  1  0.004  0.525  0.237  1.0
  O  O18  1  0.440  0.447  0.776  1.0
  O  O19  1  0.753  0.997  0.002  1.0
  O  O20  1  0.780  0.775  0.222  1.0
  O  O21  1  0.242  0.722  0.764  1.0
  O  O22  1  0.284  0.272  0.247  1.0
  O  O23  1  0.707  0.237  0.768  1.0
  O  O24  1  0.542  0.013  0.234  1.0
  O  O25  1  0.021  0.012  0.754  1.0
  O  O26  1  0.493  0.725  0.513  1.0
  O  O27  1  0.999  0.769  0.998  1.0
  F  F28  1  0.253  0.497  0.997  1.0
  F  F29  1  0.480  0.243  0.004  1.0
  F  F30  1  0.238  0.998  0.504  1.0
  F  F31  1  0.752  0.510  0.498  1.0
[/CIF]
.