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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(AlSi)2 by Materials Project

BaAl2Si2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ba–Si bond lengths are 3.47 Å. Al3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. All Al–Si bond lengths are 2.56 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlSi by Materials Project

BaAlSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of edge and face-sharing BaAl6Si6 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.60 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Al–Si bond lengths are 2.50 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AlSi)2 by Materials Project

BaAl2Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.62 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.52–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Al3+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AlSi)2 by Materials Project

BaAl2Si2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (3.32 Å) and four longer (3.39 Å) Ba–Si bond lengths. Al3+ is bonded in a T-shaped geometry to three equivalent Si4- atoms. There are two shorter (2.54 Å) and one longer (2.58 Å) Al–Si bond lengths. Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+, three equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlSi)2 by Materials Project

Ba3(AlSi)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 Si atoms to form a mixture of face and edge-sharing BaAl8Si4 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.71 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ba–Al bond lengths are 3.52 Å. There are four shorter (3.51 Å) and one longer (3.66 Å) Ba–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.61 Å. Both Al–Si bond lengths are 2.56 Å. Si is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗