The material structure described by Li3V4FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two 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 LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(3), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(1)Li3V2Fe octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2V3Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one Fe(1) atom to form OLi2V3Fe octahedra that share corners with six equivalent O(2)Li2V3Fe octahedra, edges with four equivalent O(2)Li2V3Fe octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3V2Fe octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(2), and two equivalent V(3) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3V2Fe octahedra, and edges with eight equivalent O(2)Li2V3Fe octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.034
_cell_length_b   6.034
_cell_length_c   6.085
_cell_angle_alpha   60.010
_cell_angle_beta   60.010
_cell_angle_gamma   60.013
_symmetry_Int_Tables_number   1
_cell_volume   156.699
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.745  0.745  0.735  1.0
  O  O9  1  0.245  0.740  0.268  1.0
  O  O10  1  0.740  0.245  0.268  1.0
  O  O11  1  0.255  0.255  0.265  1.0
  O  O12  1  0.258  0.258  0.730  1.0
  O  O13  1  0.755  0.260  0.732  1.0
  O  O14  1  0.260  0.755  0.732  1.0
  O  O15  1  0.742  0.742  0.270  1.0
[/CIF]
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The material structure described by Li3V4FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two 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 LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(3), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(1)Li3V2Fe octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2V3Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one Fe(1) atom to form OLi2V3Fe octahedra that share corners with six equivalent O(2)Li2V3Fe octahedra, edges with four equivalent O(2)Li2V3Fe octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3V2Fe octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(2), and two equivalent V(3) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3V2Fe octahedra, and edges with eight equivalent O(2)Li2V3Fe octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.034
_cell_length_b   6.034
_cell_length_c   6.085
_cell_angle_alpha   60.010
_cell_angle_beta   60.010
_cell_angle_gamma   60.013
_symmetry_Int_Tables_number   1
_cell_volume   156.699
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.745  0.745  0.735  1.0
  O  O9  1  0.245  0.740  0.268  1.0
  O  O10  1  0.740  0.245  0.268  1.0
  O  O11  1  0.255  0.255  0.265  1.0
  O  O12  1  0.258  0.258  0.730  1.0
  O  O13  1  0.755  0.260  0.732  1.0
  O  O14  1  0.260  0.755  0.732  1.0
  O  O15  1  0.742  0.742  0.270  1.0
[/CIF]
.