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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Ge20Au3 by Materials Project

Ba4Au3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.63 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Ge atoms. All Ba–Au bond lengths are 3.89 Å. All Ba–Ge bond lengths are 3.69 Å. Au is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of corner and edge-sharing AuBa4Ge4 tetrahedra. All Au–Ge bond lengths are 2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to three Ba, one Au, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GeAu)2 by Materials Project

Ba(AuGe)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ge atoms. There are four shorter (3.53 Å) and four longer (3.59 Å) Ba–Au bond lengths. All Ba–Ge bond lengths are 3.60 Å. Au is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Ge atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Au–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent Ba and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGeAu3 by Materials Project

BaAu3Ge crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Au and five equivalent Ge atoms. There are a spread of Ba–Au bond distances ranging from 3.49–3.62 Å. There are one shorter (3.69 Å) and four longer (3.74 Å) Ba–Ge bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Ge atoms. Both Au–Ge bond lengths are 2.62 Å. In the second Au site, Au is bonded in a distorted single-bond geometry to four equivalent Ba and one Ge atom. The Au–Ge bond length is 2.59 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Ba and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2Au5 by Materials Project

BaAu5Ge2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to fourteen Au and three Ge atoms. There are a spread of Ba–Au bond distances ranging from 3.45–3.79 Å. There are a spread of Ba–Ge bond distances ranging from 3.72–3.80 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent Ba, five Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.12 Å. There are a spread of Au–Ge bond distances ranging from 2.59–2.83 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to three equivalent Ba, two equivalent Au, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.90 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to two equivalent Ba, two equivalent Au, and three Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.58–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to one Ba and eight Au atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and five Au atoms.

36 MATERIALS SCIENCE↗