The material structure described by LiFeVO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. 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(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiVFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.970
_cell_length_b   5.966
_cell_length_c   5.966
_cell_angle_alpha   59.922
_cell_angle_beta   90.538
_cell_angle_gamma   60.759
_symmetry_Int_Tables_number   1
_cell_volume   151.081
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  1.000  0.000  1.0
  V  V2  1  0.125  0.250  0.375  1.0
  V  V3  1  0.875  0.750  0.625  1.0
  Fe  Fe4  1  0.500  0.500  1.000  1.0
  Fe  Fe5  1  0.000  1.000  1.000  1.0
  O  O6  1  0.753  0.505  0.749  1.0
  O  O7  1  0.247  0.004  0.742  1.0
  O  O8  1  0.753  0.996  0.258  1.0
  O  O9  1  0.247  0.495  0.251  1.0
  O  O10  1  0.229  0.515  0.744  1.0
  O  O11  1  0.761  0.984  0.745  1.0
  O  O12  1  0.239  0.016  0.255  1.0
  O  O13  1  0.771  0.485  0.256  1.0
[/CIF]
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The material structure described by LiFeVO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. 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(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiVFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.970
_cell_length_b   5.966
_cell_length_c   5.966
_cell_angle_alpha   59.922
_cell_angle_beta   90.538
_cell_angle_gamma   60.759
_symmetry_Int_Tables_number   1
_cell_volume   151.081
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  1.000  0.000  1.0
  V  V2  1  0.125  0.250  0.375  1.0
  V  V3  1  0.875  0.750  0.625  1.0
  Fe  Fe4  1  0.500  0.500  1.000  1.0
  Fe  Fe5  1  0.000  1.000  1.000  1.0
  O  O6  1  0.753  0.505  0.749  1.0
  O  O7  1  0.247  0.004  0.742  1.0
  O  O8  1  0.753  0.996  0.258  1.0
  O  O9  1  0.247  0.495  0.251  1.0
  O  O10  1  0.229  0.515  0.744  1.0
  O  O11  1  0.761  0.984  0.745  1.0
  O  O12  1  0.239  0.016  0.255  1.0
  O  O13  1  0.771  0.485  0.256  1.0
[/CIF]
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