Li2CuSnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cu(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(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 0-12°. Sn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Sn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five 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 OLi3CuSn2 octahedra that share corners with six O(1,1)Li3CuSn2 octahedra; edges with four equivalent O(1)Li3CuSn2 octahedra; and edges with eight O(2,2)Li3Cu2Sn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 distorted OLi3Cu2Sn octahedra that share corners with six O(2,2)Li3Cu2Sn octahedra; edges with four equivalent O(2)Li3Cu2Sn octahedra; and edges with eight O(1,1,1)Li3CuSn2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third 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 OLi3CuSn2 octahedra that share corners with six O(1,1)Li3CuSn2 octahedra; edges with four equivalent O(1)Li3CuSn2 octahedra; and edges with eight O(2,2)Li3Cu2Sn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth 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 OLi3CuSn2 octahedra that share corners with six O(1,1)Li3CuSn2 octahedra; edges with four equivalent O(1)Li3CuSn2 octahedra; and edges with eight O(2,2)Li3Cu2Sn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth 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 distorted OLi3Cu2Sn octahedra that share corners with six O(2,2)Li3Cu2Sn octahedra; edges with four equivalent O(2)Li3Cu2Sn octahedra; and edges with eight O(1,1,1)Li3CuSn2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.
Li2CuSnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Both Li(1)-O(1,1) bond lengths are 2.31 Å. All Li(1)-O(2) bond lengths are 2.10 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(2)-O(2,2) bond lengths are 2.52 Å. All Li(2)-O(1) bond lengths are 2.09 Å. Cu(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(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 0-12°. Both Cu(1)-O(1,1) bond lengths are 2.28 Å. All Cu(1)-O(2) bond lengths are 2.10 Å. Sn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Sn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Sn(1)-O(2) bond lengths are 2.08 Å. All Sn(1)-O(1) bond lengths are 2.09 Å. There are five 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 OLi3CuSn2 octahedra that share corners with six O(1,1)Li3CuSn2 octahedra; edges with four equivalent O(1)Li3CuSn2 octahedra; and edges with eight O(2,2)Li3Cu2Sn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The O(1)-Li(1) bond length is 2.31 Å. Both O(1)-Li(2) bond lengths are 2.09 Å. Both O(1)-Sn(1) bond lengths are 2.09 Å. 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 distorted OLi3Cu2Sn octahedra that share corners with six O(2,2)Li3Cu2Sn octahedra; edges with four equivalent O(2)Li3Cu2Sn octahedra; and edges with eight O(1,1,1)Li3CuSn2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third 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 OLi3CuSn2 octahedra that share corners with six O(1,1)Li3CuSn2 octahedra; edges with four equivalent O(1)Li3CuSn2 octahedra; and edges with eight O(2,2)Li3Cu2Sn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth 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 OLi3CuSn2 octahedra that share corners with six O(1,1)Li3CuSn2 octahedra; edges with four equivalent O(1)Li3CuSn2 octahedra; and edges with eight O(2,2)Li3Cu2Sn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both O(1)-Li(2) bond lengths are 2.09 Å. The O(1)-Cu(1) bond length is 2.28 Å. Both O(1)-Sn(1) bond lengths are 2.09 Å. In the fifth 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 distorted OLi3Cu2Sn octahedra that share corners with six O(2,2)Li3Cu2Sn octahedra; edges with four equivalent O(2)Li3Cu2Sn octahedra; and edges with eight O(1,1,1)Li3CuSn2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Both O(2)-Li(1) bond lengths are 2.10 Å. Both O(2)-Cu(1) bond lengths are 2.10 Å. The O(2)-Sn(1) bond length is 2.08 Å.