CaSnS3 crystallizes in the tetragonal P4mm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Sn(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and one Sn(1) atom. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of edge and corner-sharing SCa2Sn2 tetrahedra.
CaSnS3 crystallizes in the tetragonal P4mm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. All Ca(1)-S(1) bond lengths are 3.48 Å. All Ca(1)-S(2) bond lengths are 2.84 Å. Sn(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. The Sn(1)-S(1) bond length is 2.38 Å. All Sn(1)-S(2) bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and one Sn(1) atom. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of edge and corner-sharing SCa2Sn2 tetrahedra.