Materials Data on Ba10Ga by Materials Project

Abstract

Ba10Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Ba–Ga bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to two equivalent Ba and one Ga atom. Both Ba–Ba bond lengths are 4.76 Å. The Ba–Ga bond length is 4.03 Å. In the third Ba site, Ba is bonded to twelve equivalent Ba atoms to form BaBa12 cuboctahedra that share edges with six equivalent BaBa12 cuboctahedra and edges with six equivalent GaBa12 cuboctahedra. Ga is bonded to twelve Ba atoms to form GaBa12 cuboctahedra that share corners with six equivalent GaBa12 cuboctahedra and edges with six equivalent BaBa12 cuboctahedra.