LiVCrO4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing OLiVCr2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing OLiVCr2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom.
LiVCrO4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-O(4) bond length is 1.96 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both V(1)-O(2) bond lengths are 1.92 Å. Both V(1)-O(3) bond lengths are 1.97 Å. Both V(1)-O(4) bond lengths are 1.95 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both V(2)-O(1) bond lengths are 1.90 Å. Both V(2)-O(3) bond lengths are 1.97 Å. Both V(2)-O(4) bond lengths are 1.98 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both Cr(1)-O(1) bond lengths are 1.99 Å. Both Cr(1)-O(2) bond lengths are 1.99 Å. Both Cr(1)-O(4) bond lengths are 1.99 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. Both Cr(2)-O(1) bond lengths are 1.99 Å. Both Cr(2)-O(2) bond lengths are 1.98 Å. Both Cr(2)-O(3) bond lengths are 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing OLiVCr2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing OLiVCr2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom.