Materials Data on Ba5Ga5Pb by Materials Project

Abstract

Ba5Ga5Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine Ga and one Pb atom. There are three shorter (3.54 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Pb bond length is 3.62 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Pb atoms. There are three shorter (3.58 Å) and three longer (3.78 Å) Ba–Ga bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Pb atoms to form corner-sharing BaGa2Pb3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.56 Å. All Ba–Pb bond lengths are 3.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.