Materials Data on La4MgNi by Materials Project

Abstract

MgLa4Ni 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 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.46–3.70 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.67 Å. All La–Ni bond lengths are 2.91 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent La, and two equivalent Ni atoms. All La–La bond lengths are 3.79 Å. Both La–Ni bond lengths are 2.94 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, ten La, and two equivalent Ni atoms. All La–La bond lengths are 3.76 Å. Both La–Ni bond lengths are 3.67 Å. Ni is bonded in a 6-coordinate geometry to nine La atoms.