Materials Data on UAl4Co by Materials Project

Abstract

UCoAl4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent Co and thirteen Al atoms. Both U–Co bond lengths are 2.75 Å. There are a spread of U–Al bond distances ranging from 2.99–3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to three equivalent U and six equivalent Al atoms. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.35 Å) and six longer (2.56 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to three equivalent U, one Co, and eight Al atoms. There are four shorter (2.77 Å) and four longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Co, and eight Al atoms. There are two shorter (2.67 Å) and two longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a distorted water-like geometry to four equivalent U, two equivalent Co, and six Al atoms. There are two shorter (2.70 Å) and one longer (2.89 Å) Al–Al bond lengths.