Materials Data on Ca4Sn3S10 by Materials Project

Abstract

Ca4Sn3S10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.52 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with eight equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are a spread of Ca–S bond distances ranging from 2.78–2.99 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Sn–S bond distances ranging from 2.58–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with five SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Sn–S bond distances ranging from 2.51–2.66 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent SCa3Sn tetrahedra, a cornercorner with one SCa3Sn2 trigonal bipyramid, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with four equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, edges with two equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with four equivalent SCa3Sn2 trigonal bipyramids, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 trigonal bipyramid.