Li6Cr5CuO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with six equivalent Cr(3)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. 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  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, corners with three equivalent Cu(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-52°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Cr site, Cr(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Cr(3)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. Cu(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with twelve equivalent Li(2)O6 octahedra, edges with six equivalent Cr(3)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Cu pentagonal pyramids,  an edgeedge with one O(1)Li3Cr3 octahedra, edges with eight equivalent O(3)Li3Cr3 octahedra, and edges with two equivalent O(2)Li3Cr2Cu pentagonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(3), and one Cu(1) atom to form distorted OLi3Cr2Cu pentagonal pyramids that share  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Cu pentagonal pyramids,  an edgeedge with one O(1)Li3Cr3 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, and edges with five equivalent O(2)Li3Cr2Cu pentagonal pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Cu pentagonal pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, edges with five equivalent O(3)Li3Cr3 octahedra, and edges with two equivalent O(2)Li3Cr2Cu pentagonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Cr(3), and one Cu(1) atom.
Li6Cr5CuO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with six equivalent Cr(3)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. The Li(1)-O(1) bond length is 2.26 Å. The Li(1)-O(4) bond length is 2.06 Å. Both Li(1)-O(2) bond lengths are 2.28 Å. Both Li(1)-O(3) bond lengths are 2.14 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  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, corners with three equivalent Cu(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-52°. The Li(2)-O(1) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.27 Å. There is one shorter (2.09 Å) and one longer (2.30 Å) Li(2)-O(2) bond length. There is one shorter (2.11 Å) and one longer (2.21 Å) Li(2)-O(3) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Cr(1)-O(1) bond lengths are 2.02 Å. All Cr(1)-O(3) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Cr(2)-O(1) bond lengths are 2.02 Å. All Cr(2)-O(3) bond lengths are 2.02 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Cr(3)O6 octahedra, edges with three equivalent Cu(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. Both Cr(3)-O(4) bond lengths are 2.02 Å. There are two shorter (2.01 Å) and two longer (2.03 Å) Cr(3)-O(2) bond lengths. Cu(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with twelve equivalent Li(2)O6 octahedra, edges with six equivalent Cr(3)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both Cu(1)-O(4) bond lengths are 2.08 Å. All Cu(1)-O(2) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Cu pentagonal pyramids,  an edgeedge with one O(1)Li3Cr3 octahedra, edges with eight equivalent O(3)Li3Cr3 octahedra, and edges with two equivalent O(2)Li3Cr2Cu pentagonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Cr(3), and one Cu(1) atom to form distorted OLi3Cr2Cu pentagonal pyramids that share  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Cu pentagonal pyramids,  an edgeedge with one O(1)Li3Cr3 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, and edges with five equivalent O(2)Li3Cr2Cu pentagonal pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(1)Li3Cr3 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3Cr2Cu pentagonal pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, edges with five equivalent O(3)Li3Cr3 octahedra, and edges with two equivalent O(2)Li3Cr2Cu pentagonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Cr(3), and one Cu(1) atom.