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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLaSi2 by Materials Project

BaLaSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are four shorter (3.42 Å) and two longer (3.70 Å) Ba–Si bond lengths. La is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are four shorter (3.19 Å) and four longer (3.22 Å) La–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Ba, four equivalent La, and two equivalent Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5LaSi6 by Materials Project

Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.48–3.55 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.82 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.52 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.93 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.54 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.19–3.23 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, two equivalent La, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms.

36 MATERIALS SCIENCE↗