The material structure described by Li4VFe3O8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(4)O6 octahedra,  an edgeedge with one Li(5)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 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(4) 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(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)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(5) and four equivalent O(1) 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(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth Li site, Li(4) is bonded to two equivalent O(6) and four equivalent O(4) 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(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fifth Li site, Li(5) is bonded to two equivalent O(2) and four equivalent O(1) 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(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) 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(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)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(5) and four equivalent O(4) 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(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(4)O6 octahedra,  an edgeedge with one Li(5)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 3-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(5), 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(1)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(6)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 0-3°. In the second O site, O(2) is bonded to one Li(5), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Fe(3) atoms 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(6)Li3Fe3 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)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(4), one V(2), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(6)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 0-3°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one V(2), and two equivalent Fe(3) atoms 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(6)Li3Fe3 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(1), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(6)Li3Fe3 octahedra, corners with four equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.991
_cell_length_c   5.992
_cell_angle_alpha   119.988
_cell_angle_beta   90.000
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   151.905
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  1.000  0.500  0.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  1.000  0.000  0.500  1.0
  O  O7  1  0.233  0.983  0.228  1.0
  O  O8  1  0.743  0.487  0.226  1.0
  O  O9  1  0.244  0.489  0.231  1.0
  O  O10  1  0.750  0.983  0.228  1.0
  O  O11  1  0.257  0.513  0.774  1.0
  O  O12  1  0.767  0.017  0.772  1.0
  O  O13  1  0.250  0.017  0.772  1.0
  O  O14  1  0.756  0.511  0.769  1.0
  V  V15  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material structure described by Li4VFe3O8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(4)O6 octahedra,  an edgeedge with one Li(5)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 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(4) 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(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)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(5) and four equivalent O(1) 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(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth Li site, Li(4) is bonded to two equivalent O(6) and four equivalent O(4) 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(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fifth Li site, Li(5) is bonded to two equivalent O(2) and four equivalent O(1) 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(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) 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(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)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(5) and four equivalent O(4) 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(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(4)O6 octahedra,  an edgeedge with one Li(5)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 3-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(5), 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(1)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(6)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 0-3°. In the second O site, O(2) is bonded to one Li(5), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Fe(3) atoms 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(6)Li3Fe3 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)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(4), one V(2), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(6)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 0-3°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one V(2), and two equivalent Fe(3) atoms 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(6)Li3Fe3 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(1), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(6)Li3Fe3 octahedra, corners with four equivalent O(2)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, edges with four equivalent O(1)Li3VFe2 octahedra, and edges with four equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.991
_cell_length_c   5.992
_cell_angle_alpha   119.988
_cell_angle_beta   90.000
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   151.905
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  1.000  0.500  0.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  1.000  0.000  0.500  1.0
  O  O7  1  0.233  0.983  0.228  1.0
  O  O8  1  0.743  0.487  0.226  1.0
  O  O9  1  0.244  0.489  0.231  1.0
  O  O10  1  0.750  0.983  0.228  1.0
  O  O11  1  0.257  0.513  0.774  1.0
  O  O12  1  0.767  0.017  0.772  1.0
  O  O13  1  0.250  0.017  0.772  1.0
  O  O14  1  0.756  0.511  0.769  1.0
  V  V15  1  0.000  0.000  0.000  1.0
[/CIF]
.