Materials Data on LaAlNi4 by Materials Project

Abstract

LaNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.83–3.21 Å. All La–Al bond lengths are 3.28 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing NiLa4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. Both Ni–Al bond lengths are 2.49 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Ni atoms.