The structure described by Li4VFe3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second V site, V(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(6), one V(1), one Fe(1), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(8)Li3VFe2 octahedra, corners with four equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(6), one Fe(2), one Fe(3), and one Fe(4) atom to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(3), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(3)Li3VFe2 octahedra, corners with four equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one V(2), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(6)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one V(2), one Fe(3), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(5)Li3VFe2 octahedra, corners with four equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(6), one V(1), one Fe(1), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(4)Li3VFe2 octahedra, corners with four equivalent O(6)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(1)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(3), and one Fe(4) atom to form OLi3Fe3 octahedra that share corners with two equivalent O(7)Li3Fe3 octahedra, corners with four equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Li(5), one V(2), one Fe(2), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(8)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li4VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.992
_cell_length_c   8.483
_cell_angle_alpha   89.979
_cell_angle_beta   90.014
_cell_angle_gamma   90.259
_symmetry_Int_Tables_number   1
_cell_volume   303.807
_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  0.247  0.252  0.250  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  0.744  0.249  0.249  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.000  0.500  1.000  1.0
  Li  Li6  1  0.256  0.751  0.751  1.0
  Li  Li7  1  0.753  0.748  0.750  1.0
  V  V8  1  1.000  0.000  1.000  1.0
  V  V9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  0.500  0.000  1.000  1.0
  Fe  Fe11  1  0.000  0.500  0.500  1.0
  Fe  Fe12  1  0.251  0.250  0.750  1.0
  Fe  Fe13  1  0.749  0.750  0.250  1.0
  Fe  Fe14  1  0.252  0.749  0.248  1.0
  Fe  Fe15  1  0.748  0.251  0.752  1.0
  O  O16  1  0.233  0.761  0.009  1.0
  O  O17  1  0.998  0.515  0.261  1.0
  O  O18  1  0.999  0.011  0.761  1.0
  O  O19  1  0.251  0.266  0.507  1.0
  O  O20  1  0.500  0.515  0.250  1.0
  O  O21  1  0.777  0.767  0.007  1.0
  O  O22  1  0.502  0.981  0.247  1.0
  O  O23  1  0.253  0.733  0.492  1.0
  O  O24  1  0.747  0.267  0.508  1.0
  O  O25  1  0.498  0.019  0.753  1.0
  O  O26  1  0.223  0.233  0.993  1.0
  O  O27  1  0.500  0.485  0.750  1.0
  O  O28  1  0.749  0.734  0.493  1.0
  O  O29  1  0.001  0.989  0.239  1.0
  O  O30  1  0.002  0.485  0.739  1.0
  O  O31  1  0.767  0.239  0.991  1.0
[/CIF]
.
The structure described by Li4VFe3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second V site, V(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(6), one V(1), one Fe(1), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(8)Li3VFe2 octahedra, corners with four equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(6), one Fe(2), one Fe(3), and one Fe(4) atom to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(3), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(3)Li3VFe2 octahedra, corners with four equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one V(2), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(6)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one V(2), one Fe(3), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(5)Li3VFe2 octahedra, corners with four equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(6), one V(1), one Fe(1), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(4)Li3VFe2 octahedra, corners with four equivalent O(6)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(1)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(3), and one Fe(4) atom to form OLi3Fe3 octahedra that share corners with two equivalent O(7)Li3Fe3 octahedra, corners with four equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(1)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Li(5), one V(2), one Fe(2), and one Fe(4) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(8)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(7)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li4VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.992
_cell_length_c   8.483
_cell_angle_alpha   89.979
_cell_angle_beta   90.014
_cell_angle_gamma   90.259
_symmetry_Int_Tables_number   1
_cell_volume   303.807
_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  0.247  0.252  0.250  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  0.744  0.249  0.249  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.000  0.500  1.000  1.0
  Li  Li6  1  0.256  0.751  0.751  1.0
  Li  Li7  1  0.753  0.748  0.750  1.0
  V  V8  1  1.000  0.000  1.000  1.0
  V  V9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  0.500  0.000  1.000  1.0
  Fe  Fe11  1  0.000  0.500  0.500  1.0
  Fe  Fe12  1  0.251  0.250  0.750  1.0
  Fe  Fe13  1  0.749  0.750  0.250  1.0
  Fe  Fe14  1  0.252  0.749  0.248  1.0
  Fe  Fe15  1  0.748  0.251  0.752  1.0
  O  O16  1  0.233  0.761  0.009  1.0
  O  O17  1  0.998  0.515  0.261  1.0
  O  O18  1  0.999  0.011  0.761  1.0
  O  O19  1  0.251  0.266  0.507  1.0
  O  O20  1  0.500  0.515  0.250  1.0
  O  O21  1  0.777  0.767  0.007  1.0
  O  O22  1  0.502  0.981  0.247  1.0
  O  O23  1  0.253  0.733  0.492  1.0
  O  O24  1  0.747  0.267  0.508  1.0
  O  O25  1  0.498  0.019  0.753  1.0
  O  O26  1  0.223  0.233  0.993  1.0
  O  O27  1  0.500  0.485  0.750  1.0
  O  O28  1  0.749  0.734  0.493  1.0
  O  O29  1  0.001  0.989  0.239  1.0
  O  O30  1  0.002  0.485  0.739  1.0
  O  O31  1  0.767  0.239  0.991  1.0
[/CIF]
.