Materials Data on CeAlNi4 by Materials Project

Abstract

CeNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.78–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.87 Å. Both Ni–Al bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiCe4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.44 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.