Materials Data on BaGa3Sn by Materials Project

Abstract

BaGa3Sn crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Ga and four equivalent Sn atoms. There are a spread of Ba–Ga bond distances ranging from 3.56–3.76 Å. All Ba–Sn bond lengths are 3.71 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ba, four equivalent Ga, and one Sn atom. All Ga–Ga bond lengths are 2.69 Å. The Ga–Sn bond length is 2.80 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.86 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms.