Materials Data on Nd(Al10Cr)2 by Materials Project

Abstract

Nd(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Cr and twelve equivalent Al atoms. All Nd–Cr bond lengths are 3.20 Å. All Nd–Al bond lengths are 3.23 Å. Cr is bonded in a 2-coordinate geometry to two equivalent Nd and twelve equivalent Al atoms. All Cr–Al bond lengths are 3.13 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form a mixture of distorted corner, edge, and face-sharing AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.62–2.93 Å. In the second Al site, Al is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AlAl12 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to one Nd, two equivalent Cr, and nine Al atoms to form a mixture of corner, edge, and face-sharing AlNdAl9Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å.