Li2CuSnO4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. Sn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Sn(1) atoms to form distorted OLi3CuSn2 octahedra that share corners with six equivalent O(1)Li3CuSn2 octahedra, edges with four equivalent O(1)Li3CuSn2 octahedra, and edges with eight equivalent O(2)Li3Cu2Sn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cu(1), and one Sn(1) atom to form OLi3Cu2Sn octahedra that share corners with six equivalent O(2)Li3Cu2Sn octahedra, edges with four equivalent O(2)Li3Cu2Sn octahedra, and edges with eight equivalent O(1)Li3CuSn2 octahedra. The corner-sharing octahedra are not tilted.
Li2CuSnO4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. Both Li(1)-O(1) bond lengths are 2.10 Å. All Li(1)-O(2) bond lengths are 2.24 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Li(2)-O(2) bond lengths are 2.50 Å. All Li(2)-O(1) bond lengths are 2.16 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. Both Cu(1)-O(1) bond lengths are 2.50 Å. All Cu(1)-O(2) bond lengths are 2.03 Å. Sn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Sn(1)-O(2) bond lengths are 2.11 Å. All Sn(1)-O(1) bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cu(1), and two equivalent Sn(1) atoms to form distorted OLi3CuSn2 octahedra that share corners with six equivalent O(1)Li3CuSn2 octahedra, edges with four equivalent O(1)Li3CuSn2 octahedra, and edges with eight equivalent O(2)Li3Cu2Sn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cu(1), and one Sn(1) atom to form OLi3Cu2Sn octahedra that share corners with six equivalent O(2)Li3Cu2Sn octahedra, edges with four equivalent O(2)Li3Cu2Sn octahedra, and edges with eight equivalent O(1)Li3CuSn2 octahedra. The corner-sharing octahedra are not tilted.