Materials Data on U(AlCu)6 by Materials Project

Abstract

UCu6Al6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to eight Cu and twelve Al atoms. There are four shorter (3.04 Å) and four longer (3.31 Å) U–Cu bond lengths. There are eight shorter (3.23 Å) and four longer (3.36 Å) U–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cu, and four equivalent Al atoms. All Cu–Cu bond lengths are 2.70 Å. All Cu–Al bond lengths are 2.43 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to one U, three Cu, and six Al atoms. The Cu–Cu bond length is 2.64 Å. There are a spread of Cu–Al bond distances ranging from 2.62–2.73 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cu, and six Al atoms. There are two shorter (2.51 Å) and four longer (2.61 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, six Cu, and four Al atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Al–Al bond lengths.