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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAl4 by Materials Project

BaAl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.51 Å) and eight longer (3.65 Å) Ba–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ba and five Al atoms. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Al5 by Materials Project

Ba3Al5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ba and twelve Al atoms. All Ba–Ba bond lengths are 3.97 Å. There are six shorter (3.90 Å) and six longer (4.03 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba and ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Al5 by Materials Project

Al5Ba4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.54 Å) and six longer (3.61 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seven Al atoms. There are three shorter (3.63 Å) and four longer (3.73 Å) Ba–Al bond lengths. 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 (2.75 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2 by Materials Project

BaAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Ba–Al bond lengths are 3.54 Å. Al is bonded to six equivalent Ba and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlBa6Al6 cuboctahedra. All Al–Al bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Al10 by Materials Project

Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to seven Al atoms. There are a spread of Ba–Al bond distances ranging from 3.63–3.67 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.50 Å) and six longer (3.59 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the third Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl by Materials Project

BaAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Ba–Al bond distances ranging from 3.55–3.77 Å. Al is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Al atoms. Both Al–Al bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗