Materials Data on Ba5LaSi6 by Materials Project

Abstract

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.