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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3(AlGe)2 by Materials Project

Ba3Al2Ge2 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 in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Ba–Al bond lengths are 3.53 Å. There are four shorter (3.52 Å) and one longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing BaAl8Ge4 cuboctahedra. All Ba–Al bond lengths are 3.62 Å. All Ba–Ge bond lengths are 3.76 Å. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.61 Å. Both Al–Ge bond lengths are 2.61 Å. Ge is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlGe by Materials Project

BaAlGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Al and six equivalent Ge atoms to form a mixture of edge and face-sharing BaAl6Ge6 cuboctahedra. All Ba–Al bond lengths are 3.63 Å. All Ba–Ge bond lengths are 3.63 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Ge atoms. All Al–Ge bond lengths are 2.53 Å. Ge 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(AlGe)2 by Materials Project

BaAl2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.51 Å. Al is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing AlGe4 tetrahedra. All Al–Ge bond lengths are 2.62 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Al4Ge9 by Materials Project

Ba7Al4Ge9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ba–Al bond lengths are 3.60 Å. There are a spread of Ba–Ge bond distances ranging from 3.34–3.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.57–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.45–3.84 Å. In the third Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.67 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.57–3.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.48–2.52 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.62 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba, one Al, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to six Ba, one Al, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ba, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the fourth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, two equivalent Al, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Al2Ge7 by Materials Project

Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.69 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.54–3.83 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.46–3.91 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.62 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Al and eight Ge atoms. The Ba–Al bond length is 3.52 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.49–2.52 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.67 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba and one Al atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.62 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ba, one Al, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, one Al, and three Ge atoms. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to six Ba and one Al atom. In the sixth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AlGe)2 by Materials Project

BaAl2Ge2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine Al and seven Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.90 Å. There are a spread of Ba–Ge bond distances ranging from 3.34–3.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to five equivalent Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing AlBa5Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.56–2.62 Å. In the second Al site, Al is bonded to four equivalent Ba and four Ge atoms to form distorted AlBa4Ge4 tetrahedra that share corners with fourteen AlBa5Ge4 tetrahedra, edges with two equivalent AlBa4Ge4 tetrahedra, and faces with eight AlBa5Ge4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.61 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Al atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ba and four Al atoms.

36 MATERIALS SCIENCE↗