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 two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three 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(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(4)Li3V2Cr octahedra,  a cornercorner with one O(2)Li3VCr2 octahedra, corners with two equivalent O(3)Li3V2Cr octahedra, corners with two equivalent O(1)Li3VCr2 octahedra,  an edgeedge with one O(1)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with four equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(1)Li3VCr2 octahedra,  a cornercorner with one O(2)Li3VCr2 octahedra, corners with two equivalent O(3)Li3V2Cr octahedra, corners with two equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(2)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(4)Li3V2Cr octahedra, corners with two equivalent O(1)Li3VCr2 octahedra, corners with two equivalent O(2)Li3VCr2 octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(1)Li3VCr2 octahedra, edges with three equivalent O(2)Li3VCr2 octahedra, and edges with four equivalent O(4)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(1)Li3VCr2 octahedra, corners with two equivalent O(4)Li3V2Cr octahedra, corners with two equivalent O(2)Li3VCr2 octahedra,  an edgeedge with one O(4)Li3V2Cr octahedra, edges with three equivalent O(2)Li3VCr2 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)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 two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(1)-O(1) bond lengths are 2.16 Å. Both Li(1)-O(2) bond lengths are 2.16 Å. Both Li(1)-O(4) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three 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(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(2)-O(1) bond length is 2.16 Å. The Li(2)-O(4) bond length is 2.16 Å. There is one shorter (2.17 Å) and one longer (2.20 Å) Li(2)-O(2) bond length. There is one shorter (2.20 Å) and one longer (2.23 Å) Li(2)-O(3) bond length. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(3)-O(1) bond lengths are 2.20 Å. Both Li(3)-O(3) bond lengths are 2.15 Å. Both Li(3)-O(4) bond lengths are 2.21 Å. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The V(1)-O(1) bond length is 2.08 Å. The V(1)-O(2) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) V(1)-O(3) bond length. There is one shorter (2.03 Å) and one longer (2.09 Å) V(1)-O(4) bond length. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Cr(1)-O(3) bond length is 2.05 Å. The Cr(1)-O(4) bond length is 2.04 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Cr(1)-O(1) bond length. There is one shorter (2.03 Å) and one longer (2.04 Å) Cr(1)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(4)Li3V2Cr octahedra,  a cornercorner with one O(2)Li3VCr2 octahedra, corners with two equivalent O(3)Li3V2Cr octahedra, corners with two equivalent O(1)Li3VCr2 octahedra,  an edgeedge with one O(1)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with four equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(1)Li3VCr2 octahedra,  a cornercorner with one O(2)Li3VCr2 octahedra, corners with two equivalent O(3)Li3V2Cr octahedra, corners with two equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(2)Li3VCr2 octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(4)Li3V2Cr octahedra, corners with two equivalent O(1)Li3VCr2 octahedra, corners with two equivalent O(2)Li3VCr2 octahedra, edges with two equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(1)Li3VCr2 octahedra, edges with three equivalent O(2)Li3VCr2 octahedra, and edges with four equivalent O(4)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(1)Li3VCr2 octahedra, corners with two equivalent O(4)Li3V2Cr octahedra, corners with two equivalent O(2)Li3VCr2 octahedra,  an edgeedge with one O(4)Li3V2Cr octahedra, edges with three equivalent O(2)Li3VCr2 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.