Materials Data on CsGa9Au5 by Materials Project

Abstract

CsAu5Ga9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent Au and eighteen Ga atoms. All Cs–Au bond lengths are 4.04 Å. There are six shorter (4.07 Å) and twelve longer (4.13 Å) Cs–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted q6 geometry to nine Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.79–2.84 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to two equivalent Cs and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Cs and four Au atoms. In the second Ga site, Ga is bonded to two equivalent Cs and four Au atoms to form a mixture of distorted edge, corner, and face-sharing GaCs2Au4 tetrahedra.