Materials Data on Nd(Al5Ru)2 by Materials Project

Abstract

Nd(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Nd–Ru bond lengths are 3.49 Å. There are a spread of Nd–Al bond distances ranging from 3.20–3.69 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.59–2.78 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.68 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.70 Å.