Li2V4CrCuO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-66°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-65°. Cr(1) 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 two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Cr(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Cr(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one Cu(1) atom.
Li2V4CrCuO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(1)-O(2) bond lengths are 2.32 Å. Both Li(1)-O(3) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both Li(2)-O(1) bond lengths are 2.02 Å. Both Li(2)-O(4) bond lengths are 2.63 Å. Both Li(2)-O(6) bond lengths are 2.44 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-66°. The V(1)-O(1) bond length is 1.79 Å. The V(1)-O(2) bond length is 1.74 Å. The V(1)-O(4) bond length is 1.87 Å. The V(1)-O(5) bond length is 1.87 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-65°. The V(2)-O(3) bond length is 1.77 Å. The V(2)-O(4) bond length is 1.77 Å. The V(2)-O(5) bond length is 1.77 Å. The V(2)-O(6) bond length is 1.70 Å. Cr(1) 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 two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.06 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.07 Å. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 2.28 Å. Both Cu(1)-O(3) bond lengths are 2.35 Å. Both Cu(1)-O(6) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Cr(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Cr(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one Cu(1) atom.