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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsGa9Au5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa2Au3 by Materials Project

CsAu3Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven Au atoms. There are a spread of Cs–Au bond distances ranging from 3.51–3.92 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.78 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to three equivalent Cs and four equivalent Ga atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) Au–Ga bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.82 Å) Au–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗