Materials Data on Y(AlCu)6 by Materials Project

Abstract

Y(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.21 Å) and eight longer (3.31 Å) Y–Cu bond lengths. There are a spread of Y–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four Cu, and six Al atoms. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.53–2.65 Å. In the second Cu site, Cu is bonded to two equivalent Y, four equivalent Cu, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CuY2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.64–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.90 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, six Cu, and four Al atoms.