CaSnS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Sn(1) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted corner-sharing SnS5 trigonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the second S site, S(2) is bonded to two equivalent Ca(2) and two equivalent Sn(1) atoms to form corner-sharing SCa2Sn2 tetrahedra. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Sn(1) atom. In the fourth S site, S(4) is bonded to one Ca(1), one Ca(2), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.
CaSnS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), and four equivalent S(3) atoms. There is one shorter (2.83 Å) and one longer (3.06 Å) Ca(1)-S(1) bond length. Both Ca(1)-S(4) bond lengths are 3.26 Å. There are two shorter (2.87 Å) and two longer (3.08 Å) Ca(1)-S(3) bond lengths. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There is one shorter (2.75 Å) and one longer (2.77 Å) Ca(2)-S(2) bond length. Both Ca(2)-S(3) bond lengths are 3.21 Å. Both Ca(2)-S(4) bond lengths are 2.87 Å. Sn(1) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted corner-sharing SnS5 trigonal bipyramids. The Sn(1)-S(1) bond length is 2.54 Å. The Sn(1)-S(2) bond length is 2.60 Å. The Sn(1)-S(3) bond length is 2.45 Å. There is one shorter (2.48 Å) and one longer (2.63 Å) Sn(1)-S(4) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the second S site, S(2) is bonded to two equivalent Ca(2) and two equivalent Sn(1) atoms to form corner-sharing SCa2Sn2 tetrahedra. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Sn(1) atom. In the fourth S site, S(4) is bonded to one Ca(1), one Ca(2), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.