Materials Data on LaIr3 by Materials Project

Abstract

Ir3La crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.15–3.41 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.14 Å) and twelve longer (3.45 Å) La–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five La and seven Ir atoms to form a mixture of corner, edge, and face-sharing IrLa5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.62–2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra.