The structure described by Li3VFe3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi2Fe3 square pyramids that share corners with two equivalent O(3)Li2VFe2 square pyramids, corners with two equivalent O(4)Li2VFe2 square pyramids, corners with five equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2VFe2 square pyramids, and edges with two equivalent O(4)Li2VFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one V(1), one Fe(1), and one Fe(2) atom to form distorted OLi2VFe2 square pyramids that share corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2VFe2 square pyramids, corners with five equivalent O(3)Li2VFe2 square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(4)Li2VFe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one V(1), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with five equivalent O(4)Li2VFe2 square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(3)Li2VFe2 square pyramids. is represented by the CIF file [CIF]
data_Li3VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.961
_cell_length_c   5.992
_cell_angle_alpha   119.607
_cell_angle_beta   90.356
_cell_angle_gamma   119.475
_symmetry_Int_Tables_number   1
_cell_volume   151.038
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.694  0.456  0.780  1.0
  O  O8  1  0.199  0.444  0.785  1.0
  O  O9  1  0.692  0.961  0.785  1.0
  O  O10  1  0.217  0.979  0.771  1.0
  O  O11  1  0.783  0.021  0.229  1.0
  O  O12  1  0.308  0.039  0.215  1.0
  O  O13  1  0.801  0.556  0.215  1.0
  O  O14  1  0.306  0.544  0.220  1.0
[/CIF]
.
The structure described by Li3VFe3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi2Fe3 square pyramids that share corners with two equivalent O(3)Li2VFe2 square pyramids, corners with two equivalent O(4)Li2VFe2 square pyramids, corners with five equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2VFe2 square pyramids, and edges with two equivalent O(4)Li2VFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one V(1), one Fe(1), and one Fe(2) atom to form distorted OLi2VFe2 square pyramids that share corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2VFe2 square pyramids, corners with five equivalent O(3)Li2VFe2 square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(4)Li2VFe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one V(1), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with five equivalent O(4)Li2VFe2 square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(3)Li2VFe2 square pyramids. is represented by the CIF file [CIF]
data_Li3VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.961
_cell_length_c   5.992
_cell_angle_alpha   119.607
_cell_angle_beta   90.356
_cell_angle_gamma   119.475
_symmetry_Int_Tables_number   1
_cell_volume   151.038
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.694  0.456  0.780  1.0
  O  O8  1  0.199  0.444  0.785  1.0
  O  O9  1  0.692  0.961  0.785  1.0
  O  O10  1  0.217  0.979  0.771  1.0
  O  O11  1  0.783  0.021  0.229  1.0
  O  O12  1  0.308  0.039  0.215  1.0
  O  O13  1  0.801  0.556  0.215  1.0
  O  O14  1  0.306  0.544  0.220  1.0
[/CIF]
.