Materials Data on Lu4MgNi by Materials Project

Abstract

Lu4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Lu atoms to form a mixture of face and corner-sharing MgLu9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Lu bond distances ranging from 3.21–3.44 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Lu, and three equivalent Ni atoms. All Lu–Lu bond lengths are 3.42 Å. All Lu–Ni bond lengths are 2.72 Å. In the second Lu site, Lu is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Lu, and two equivalent Ni atoms. All Lu–Lu bond lengths are 3.53 Å. Both Lu–Ni bond lengths are 2.74 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Mg, ten Lu, and two equivalent Ni atoms. All Lu–Lu bond lengths are 3.50 Å. Both Lu–Ni bond lengths are 3.41 Å. Ni is bonded in a 6-coordinate geometry to nine Lu atoms.