Materials Data on LaSi5 by Materials Project

Abstract

LaSi5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to twelve Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.50 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to three equivalent La and three Si atoms. There are one shorter (2.35 Å) and two longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four equivalent La and three Si atoms. There are one shorter (2.39 Å) and two longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two equivalent La and four Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a distorted see-saw-like geometry to one La and three Si atoms.