Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. 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 corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. Cu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Cr(1), and one Cu(1) atom to form distorted OLiCr2Cu trigonal pyramids that share  a cornercorner with one O(4)LiCr3 tetrahedra, corners with seven equivalent O(2)LiCr2Cu tetrahedra, corners with two equivalent O(1)LiCr2Cu trigonal pyramids,  an edgeedge with one O(4)LiCr3 tetrahedra, and edges with two equivalent O(1)LiCr2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Cu(1) atom to form distorted OLiCr2Cu tetrahedra that share corners with two equivalent O(2)LiCr2Cu tetrahedra, corners with two equivalent O(4)LiCr3 tetrahedra, corners with seven equivalent O(1)LiCr2Cu trigonal pyramids, and edges with two equivalent O(2)LiCr2Cu tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra.
Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. The Li(1)-O(3) bond length is 1.99 Å. All Li(1)-O(2) bond lengths are 1.94 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. The Li(2)-O(4) bond length is 1.80 Å. All Li(2)-O(1) bond lengths are 1.91 Å. 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 corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Cr(1)-O(3) bond length is 1.96 Å. The Cr(1)-O(4) bond length is 1.95 Å. Both Cr(1)-O(1) bond lengths are 1.94 Å. Both Cr(1)-O(2) bond lengths are 1.91 Å. Cu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cu(1)-O(1) bond lengths are 2.08 Å. All Cu(1)-O(2) bond lengths are 2.18 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Cr(1), and one Cu(1) atom to form distorted OLiCr2Cu trigonal pyramids that share  a cornercorner with one O(4)LiCr3 tetrahedra, corners with seven equivalent O(2)LiCr2Cu tetrahedra, corners with two equivalent O(1)LiCr2Cu trigonal pyramids,  an edgeedge with one O(4)LiCr3 tetrahedra, and edges with two equivalent O(1)LiCr2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Cu(1) atom to form distorted OLiCr2Cu tetrahedra that share corners with two equivalent O(2)LiCr2Cu tetrahedra, corners with two equivalent O(4)LiCr3 tetrahedra, corners with seven equivalent O(1)LiCr2Cu trigonal pyramids, and edges with two equivalent O(2)LiCr2Cu tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra.