CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. In the second Ca site, Ca(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. Sn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms.
CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. All Ca(1)-S(1) bond lengths are 3.44 Å. In the second Ca site, Ca(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. All Ca(2)-S(2) bond lengths are 3.44 Å. Sn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-S(1) bond lengths are 2.49 Å. All Sn(1)-S(2) bond lengths are 2.55 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms.