Materials Data on Ca3SnS5 by Materials Project

Abstract

Ca3SnS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.03 Å. Sn4+ is bonded to six equivalent S2- atoms to form distorted face-sharing SnS6 octahedra. There are three shorter (2.61 Å) and three longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ca2+ atoms to form distorted SCa6 octahedra that share corners with six equivalent SCa6 octahedra, corners with six equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa6 octahedra, edges with six equivalent SCa3Sn2 trigonal bipyramids, and faces with two equivalent SCa6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa6 octahedra, corners with ten equivalent SCa3Sn2 trigonal bipyramids, edges with four equivalent SCa6 octahedra, and faces with two equivalent SCa3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–55°.