LiV2FeO6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-69°. 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 and edges with two equivalent Fe(1)O6 octahedra. There are three 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 corner and edge-sharing OLiVFe2 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms.
LiV2FeO6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 2.13 Å. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-69°. The V(1)-O(1) bond length is 1.84 Å. The V(1)-O(2) bond length is 1.76 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) V(1)-O(3) bond length. 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 and edges with two equivalent Fe(1)O6 octahedra. Both Fe(1)-O(2) bond lengths are 1.94 Å. There are two shorter (2.07 Å) and two longer (2.12 Å) Fe(1)-O(1) bond lengths. There are three 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 corner and edge-sharing OLiVFe2 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms.