Li2VCrO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form CrO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(2)Li3V2Cr octahedra,  a cornercorner with one O(4)Li3VCr2 octahedra, corners with two equivalent O(5)Li3VCr2 octahedra, corners with two equivalent O(6)Li3VCr2 octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra, edges with two equivalent O(1)Li3V2Cr octahedra, edges with two equivalent O(6)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, and edges with three equivalent O(5)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one V(1), one V(2), and one Cr(2) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(1)Li3V2Cr octahedra,  a cornercorner with one O(5)Li3VCr2 octahedra, corners with two equivalent O(2)Li3V2Cr octahedra, corners with two equivalent O(3)Li3V2Cr octahedra,  an edgeedge with one O(1)Li3V2Cr octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra,  an edgeedge with one O(5)Li3VCr2 octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(6)Li3VCr2 octahedra, and edges with four equivalent O(4)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(6)Li3VCr2 octahedra, corners with two equivalent O(2)Li3V2Cr octahedra, corners with two equivalent O(5)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, edges with two equivalent O(5)Li3VCr2 octahedra, edges with two equivalent O(6)Li3VCr2 octahedra, edges with three equivalent O(1)Li3V2Cr octahedra, and edges with three equivalent O(4)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one V(1), one Cr(1), and one Cr(2) atom to form OLi3VCr2 octahedra that share  a cornercorner with one O(1)Li3V2Cr octahedra,  a cornercorner with one O(5)Li3VCr2 octahedra, corners with two equivalent O(4)Li3VCr2 octahedra, corners with two equivalent O(6)Li3VCr2 octahedra,  an edgeedge with one O(1)Li3V2Cr octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra,  an edgeedge with one O(5)Li3VCr2 octahedra, edges with two equivalent O(6)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(2)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), one V(2), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(2)Li3V2Cr octahedra,  a cornercorner with one O(4)Li3VCr2 octahedra, corners with two equivalent O(1)Li3V2Cr octahedra, corners with two equivalent O(3)Li3V2Cr octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with two equivalent O(5)Li3VCr2 octahedra, edges with three equivalent O(1)Li3V2Cr octahedra, and edges with three equivalent O(6)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Cr(1), and one Cr(2) atom to form OLi3VCr2 octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(6)Li3VCr2 octahedra, corners with two equivalent O(1)Li3V2Cr octahedra, corners with two equivalent O(4)Li3VCr2 octahedra, edges with two equivalent O(1)Li3V2Cr octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with two equivalent O(4)Li3VCr2 octahedra, edges with three equivalent O(2)Li3V2Cr octahedra, and edges with three equivalent O(5)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2VCrO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(1)-O(1) bond length is 2.17 Å. The Li(1)-O(2) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(6) bond length is 2.20 Å. There is one shorter (2.15 Å) and one longer (2.21 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Li(2)-O(3) bond length is 2.16 Å. The Li(2)-O(6) bond length is 2.17 Å. There is one shorter (2.19 Å) and one longer (2.24 Å) Li(2)-O(1) bond length. There is one shorter (2.15 Å) and one longer (2.18 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Li(3)-O(3) bond length is 2.15 Å. The Li(3)-O(4) bond length is 2.13 Å. The Li(3)-O(5) bond length is 2.17 Å. The Li(3)-O(6) bond length is 2.21 Å. There is one shorter (2.16 Å) and one longer (2.20 Å) Li(3)-O(2) bond length. 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both V(1)-O(2) bond lengths are 2.05 Å. Both V(1)-O(3) bond lengths are 2.03 Å. Both V(1)-O(4) bond lengths are 2.09 Å. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The V(2)-O(2) bond length is 2.04 Å. The V(2)-O(3) bond length is 2.10 Å. The V(2)-O(5) bond length is 2.09 Å. The V(2)-O(6) bond length is 2.03 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) V(2)-O(1) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form CrO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. The Cr(1)-O(1) bond length is 2.06 Å. The Cr(1)-O(3) bond length is 2.03 Å. The Cr(1)-O(4) bond length is 2.03 Å. The Cr(1)-O(6) bond length is 2.05 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Cr(1)-O(5) bond length. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Cr(2)-O(2) bond lengths are 2.04 Å. Both Cr(2)-O(4) bond lengths are 2.04 Å. Both Cr(2)-O(6) bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(2)Li3V2Cr octahedra,  a cornercorner with one O(4)Li3VCr2 octahedra, corners with two equivalent O(5)Li3VCr2 octahedra, corners with two equivalent O(6)Li3VCr2 octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra, edges with two equivalent O(1)Li3V2Cr octahedra, edges with two equivalent O(6)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, and edges with three equivalent O(5)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one V(1), one V(2), and one Cr(2) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(1)Li3V2Cr octahedra,  a cornercorner with one O(5)Li3VCr2 octahedra, corners with two equivalent O(2)Li3V2Cr octahedra, corners with two equivalent O(3)Li3V2Cr octahedra,  an edgeedge with one O(1)Li3V2Cr octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra,  an edgeedge with one O(5)Li3VCr2 octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(6)Li3VCr2 octahedra, and edges with four equivalent O(4)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(6)Li3VCr2 octahedra, corners with two equivalent O(2)Li3V2Cr octahedra, corners with two equivalent O(5)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, edges with two equivalent O(5)Li3VCr2 octahedra, edges with two equivalent O(6)Li3VCr2 octahedra, edges with three equivalent O(1)Li3V2Cr octahedra, and edges with three equivalent O(4)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one V(1), one Cr(1), and one Cr(2) atom to form OLi3VCr2 octahedra that share  a cornercorner with one O(1)Li3V2Cr octahedra,  a cornercorner with one O(5)Li3VCr2 octahedra, corners with two equivalent O(4)Li3VCr2 octahedra, corners with two equivalent O(6)Li3VCr2 octahedra,  an edgeedge with one O(1)Li3V2Cr octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra,  an edgeedge with one O(5)Li3VCr2 octahedra, edges with two equivalent O(6)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(2)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), one V(2), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(2)Li3V2Cr octahedra,  a cornercorner with one O(4)Li3VCr2 octahedra, corners with two equivalent O(1)Li3V2Cr octahedra, corners with two equivalent O(3)Li3V2Cr octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with two equivalent O(5)Li3VCr2 octahedra, edges with three equivalent O(1)Li3V2Cr octahedra, and edges with three equivalent O(6)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Cr(1), and one Cr(2) atom to form OLi3VCr2 octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(6)Li3VCr2 octahedra, corners with two equivalent O(1)Li3V2Cr octahedra, corners with two equivalent O(4)Li3VCr2 octahedra, edges with two equivalent O(1)Li3V2Cr octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with two equivalent O(4)Li3VCr2 octahedra, edges with three equivalent O(2)Li3V2Cr octahedra, and edges with three equivalent O(5)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.