LiFeVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. 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 Fe(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Fe(1) atom.
LiFeVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.20 Å. There are two shorter (2.05 Å) and two longer (2.17 Å) Li(1)-O(1) bond lengths. 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 Fe(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both V(1)-O(1) bond lengths are 1.87 Å. There are two shorter (1.97 Å) and two longer (2.06 Å) V(1)-O(2) bond lengths. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Both Fe(1)-O(1) bond lengths are 1.90 Å. Both Fe(1)-O(2) bond lengths are 1.93 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Fe(1) atom.