The material structure described by Li4VFe3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form 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 Li(4)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 6-14°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom 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(3)O6 octahedra, edges with two equivalent Li(4)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 6-16°. In the third Li site, Li(3) is bonded to one O(1), one O(2), 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, 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(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 7-13°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-15°. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 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 Li(4)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 6-16°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-15°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form 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 Li(4)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 6-14°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), 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(3)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(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 7-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)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(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(3) atom to form distorted OLi3VFe2 octahedra that share corners with six equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(8)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(7)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(3) atom to form distorted OLi3VFe2 octahedra that share corners with six equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)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(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Li4VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.967
_cell_length_c   5.993
_cell_angle_alpha   119.685
_cell_angle_beta   90.216
_cell_angle_gamma   119.867
_symmetry_Int_Tables_number   1
_cell_volume   151.606
_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  0.001  0.508  0.498  1.0
  Li  Li1  1  0.501  0.001  0.499  1.0
  Li  Li2  1  0.001  0.006  0.501  1.0
  Li  Li3  1  0.501  0.502  0.499  1.0
  V  V4  1  0.001  0.001  0.999  1.0
  Fe  Fe5  1  0.001  0.502  0.999  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.502  0.002  0.998  1.0
  O  O8  1  0.784  0.529  0.229  1.0
  O  O9  1  0.291  0.033  0.225  1.0
  O  O10  1  0.284  0.527  0.230  1.0
  O  O11  1  0.782  0.026  0.230  1.0
  O  O12  1  0.711  0.969  0.773  1.0
  O  O13  1  0.219  0.474  0.769  1.0
  O  O14  1  0.219  0.977  0.769  1.0
  O  O15  1  0.718  0.476  0.769  1.0
[/CIF]
.
The material structure described by Li4VFe3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form 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 Li(4)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 6-14°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom 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(3)O6 octahedra, edges with two equivalent Li(4)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 6-16°. In the third Li site, Li(3) is bonded to one O(1), one O(2), 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, 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(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 7-13°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-15°. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 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 Li(4)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 6-16°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-15°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form 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 Li(4)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 6-14°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), 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(3)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(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 7-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)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(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(3) atom to form distorted OLi3VFe2 octahedra that share corners with six equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(8)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(7)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(3) atom to form distorted OLi3VFe2 octahedra that share corners with six equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)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(7)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(8)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(3)Li3VFe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Li4VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.967
_cell_length_c   5.993
_cell_angle_alpha   119.685
_cell_angle_beta   90.216
_cell_angle_gamma   119.867
_symmetry_Int_Tables_number   1
_cell_volume   151.606
_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  0.001  0.508  0.498  1.0
  Li  Li1  1  0.501  0.001  0.499  1.0
  Li  Li2  1  0.001  0.006  0.501  1.0
  Li  Li3  1  0.501  0.502  0.499  1.0
  V  V4  1  0.001  0.001  0.999  1.0
  Fe  Fe5  1  0.001  0.502  0.999  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.502  0.002  0.998  1.0
  O  O8  1  0.784  0.529  0.229  1.0
  O  O9  1  0.291  0.033  0.225  1.0
  O  O10  1  0.284  0.527  0.230  1.0
  O  O11  1  0.782  0.026  0.230  1.0
  O  O12  1  0.711  0.969  0.773  1.0
  O  O13  1  0.219  0.474  0.769  1.0
  O  O14  1  0.219  0.977  0.769  1.0
  O  O15  1  0.718  0.476  0.769  1.0
[/CIF]
.