Materials Data on Sr2AlGa3 by Materials Project

Abstract

Sr2Ga3Al is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to nine Ga and three equivalent Al atoms to form a mixture of edge and face-sharing SrAl3Ga9 cuboctahedra. All Sr–Ga bond lengths are 3.48 Å. All Sr–Al bond lengths are 3.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the second Ga site, Ga is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms. All Ga–Al bond lengths are 2.54 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ga atoms.