Materials Data on Al2CuIr by Materials Project

Abstract

Al2CuIr crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ir is bonded in a 12-coordinate geometry to four equivalent Cu and eight Al atoms. All Ir–Cu bond lengths are 2.93 Å. There are five shorter (2.58 Å) and three longer (2.67 Å) Ir–Al bond lengths. Cu is bonded to four equivalent Ir, two equivalent Cu, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing CuAl6Cu2Ir4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and two longer (2.62 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ir and two equivalent Cu atoms. In the second Al site, Al is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Cu atoms.