DOI: 10.17188/1714014
title: Materials Data on Ca3SnS5 by Materials Project

description: Ca3SnS5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.85–3.16 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with three CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.08 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with three CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.08 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 pentagonal pyramids. There are three shorter (2.42 Å) and one longer (2.43 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with nine CaS6 pentagonal pyramids. All Sn–S bond lengths are 2.39 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with nine CaS6 pentagonal pyramids. There are three shorter (2.41 Å) and one longer (2.43 Å) Sn–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form SCa3Sn tetrahedra that share corners with three equivalent SCa6 octahedra and corners with three equivalent SCa3Sn trigonal pyramids. The corner-sharing octahedral tilt angles are 22°. In the second S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with three equivalent SCa6 octahedra and corners with six equivalent SCa3Sn trigonal pyramids. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form SCa3Sn tetrahedra that share corners with six SCa6 octahedra and corners with three equivalent SCa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–55°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the fifth S2- site, S2- is bonded to six Ca2+ atoms to form SCa6 octahedra that share corners with six SCa3Sn tetrahedra, corners with three equivalent SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. In the sixth S2- site, S2- is bonded to six Ca2+ atoms to form SCa6 octahedra that share corners with six SCa3Sn tetrahedra, a faceface with one SCa6 octahedra, and faces with three equivalent SCa3Sn trigonal pyramids. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with four SCa3Sn tetrahedra, corners with four equivalent SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom.