Materials Data on Nd(Al2Cu)4 by Materials Project

Abstract

Al8Cu4Nd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Nd–Cu bond lengths are 3.40 Å. There are four shorter (3.11 Å) and eight longer (3.26 Å) Nd–Al bond lengths. Cu is bonded to two equivalent Nd, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuNd2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.59 Å) and four longer (2.72 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Nd, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.