Materials Data on SrGaSn by Materials Project

Abstract

SrGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sn atoms to form SrSn6 octahedra that share corners with six equivalent GaSr3Sn3 octahedra, edges with six equivalent SrSn6 octahedra, and edges with six equivalent GaSr3Sn3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Sr–Sn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Sr–Ga bond lengths are 3.15 Å. All Sr–Sn bond lengths are 3.67 Å. Ga is bonded to three equivalent Sr and three equivalent Sn atoms to form distorted GaSr3Sn3 octahedra that share corners with three equivalent SrSn6 octahedra, corners with six equivalent GaSr3Sn3 octahedra, edges with three equivalent SrSn6 octahedra, edges with six equivalent GaSr3Sn3 octahedra, and a faceface with one GaSr3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All Ga–Sn bond lengths are 2.81 Å. Sn is bonded in a 6-coordinate geometry to six Sr and three equivalent Ga atoms.