The material described by LiFeVO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. 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 Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiVFe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiVFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   5.999
_cell_angle_alpha   120.853
_cell_angle_beta   120.027
_cell_angle_gamma   89.241
_symmetry_Int_Tables_number   1
_cell_volume   151.593
_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  0.131  0.881  0.250  1.0
  Li  Li1  1  0.869  0.119  0.750  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.269  0.290  0.521  1.0
  O  O7  1  0.276  0.744  0.532  1.0
  O  O8  1  0.712  0.744  0.968  1.0
  O  O9  1  0.269  0.747  0.979  1.0
  O  O10  1  0.731  0.253  0.021  1.0
  O  O11  1  0.724  0.256  0.468  1.0
  O  O12  1  0.288  0.256  0.032  1.0
  O  O13  1  0.731  0.710  0.479  1.0
[/CIF]
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The material described by LiFeVO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. 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 Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiVFe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiVFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   5.999
_cell_angle_alpha   120.853
_cell_angle_beta   120.027
_cell_angle_gamma   89.241
_symmetry_Int_Tables_number   1
_cell_volume   151.593
_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  0.131  0.881  0.250  1.0
  Li  Li1  1  0.869  0.119  0.750  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.269  0.290  0.521  1.0
  O  O7  1  0.276  0.744  0.532  1.0
  O  O8  1  0.712  0.744  0.968  1.0
  O  O9  1  0.269  0.747  0.979  1.0
  O  O10  1  0.731  0.253  0.021  1.0
  O  O11  1  0.724  0.256  0.468  1.0
  O  O12  1  0.288  0.256  0.032  1.0
  O  O13  1  0.731  0.710  0.479  1.0
[/CIF]
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