Materials Data on LaSi3Ir by Materials Project

Abstract

LaIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. All La–Ir bond lengths are 3.41 Å. There are a spread of La–Si bond distances ranging from 3.15–3.39 Å. Ir is bonded in a 5-coordinate geometry to five equivalent La and five Si atoms. All Ir–Si bond lengths are 2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent La, two equivalent Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a distorted single-bond geometry to four equivalent La, one Ir, and four equivalent Si atoms.