Materials Data on La4MgIr by Materials Project

Abstract

MgLa4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.72 Å. There are three inequivalent La sites. In the first La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.66 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.96 Å. Ir is bonded in a 6-coordinate geometry to nine La atoms.