CaSnS3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing SnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a T-shaped geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa3Sn2 square pyramids.
CaSnS3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1) and six equivalent S(2) atoms. The Ca(1)-S(1) bond length is 2.82 Å. There are a spread of Ca(1)-S(2) bond distances ranging from 2.95-3.29 Å. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing SnS6 octahedra. There is one shorter (2.53 Å) and one longer (2.65 Å) Sn(1)-S(1) bond length. There are two shorter (2.52 Å) and two longer (2.65 Å) Sn(1)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded in a T-shaped geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa3Sn2 square pyramids.