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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Al5Sn by Materials Project

Ba5Al5Sn 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 9-coordinate geometry to seven Ba, six Al, and three equivalent Sn atoms. There are a spread of Ba–Ba bond distances ranging from 3.81–4.46 Å. There are three shorter (3.74 Å) and three longer (3.78 Å) Ba–Al bond lengths. All Ba–Sn bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba, nine Al, and one Sn atom. There are three shorter (3.52 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Sn bond length is 3.67 Å. In the third Ba site, Ba is bonded to six equivalent Ba, two equivalent Al, and three equivalent Sn atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent SnBa11 trigonal bipyramids, faces with three equivalent SnBa11 trigonal bipyramids, and faces with six equivalent BaBa6Al2Sn3 trigonal bipyramids. Both Ba–Al bond lengths are 3.61 Å. All Ba–Sn bond lengths are 3.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. Sn is bonded to eleven Ba atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent BaBa6Al2Sn3 trigonal bipyramids, faces with three equivalent BaBa6Al2Sn3 trigonal bipyramids, and faces with six equivalent SnBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlSn)2 by Materials Project

Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Sn atoms to form a mixture of face and edge-sharing BaAl8Sn4 cuboctahedra. All Ba–Al bond lengths are 3.74 Å. All Ba–Sn bond lengths are 3.87 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Sn atoms. Both Ba–Al bond lengths are 3.64 Å. There are four shorter (3.64 Å) and one longer (3.80 Å) Ba–Sn bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Sn atoms. The Al–Al bond length is 2.56 Å. Both Al–Sn bond lengths are 2.79 Å. Sn is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba36Al9Sn23 by Materials Project

Ba36Al9Sn23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Al and five Sn atoms. The Ba–Al bond length is 4.02 Å. There are a spread of Ba–Sn bond distances ranging from 3.69–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.97 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the fifth Ba site, Ba is bonded in a 6-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.55 Å) and one longer (4.08 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–4.07 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.57 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.52 Å) and one longer (4.07 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–3.93 Å. In the ninth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the tenth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.92 Å. In the eleventh Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.93 Å. In the twelfth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent Al and four Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. In the fourteenth Ba site, Ba is bonded in a 6-coordinate geometry to two Al and four Sn atoms. Both Ba–Al bond lengths are 3.54 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Ba, one Al, and two Sn atoms. The Al–Al bond length is 2.94 Å. There are one shorter (2.76 Å) and one longer (3.15 Å) Al–Sn bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. Both Al–Al bond lengths are 2.67 Å. There are one shorter (2.76 Å) and two longer (3.13 Å) Al–Sn bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. The Al–Al bond length is 2.67 Å. There are one shorter (2.75 Å) and two longer (3.12 Å) Al–Sn bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Ba and one Al atom. In the third Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. The Sn–Sn bond length is 3.40 Å. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. In the tenth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlSn by Materials Project

Ba(AlSn) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Al and six equivalent Sn atoms to form a mixture of face and edge-sharing BaAl6Sn6 cuboctahedra. All Ba–Al bond lengths are 3.75 Å. All Ba–Sn bond lengths are 3.75 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Sn atoms. All Al–Sn bond lengths are 2.71 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.

36 MATERIALS SCIENCE↗