Materials Data on Th(Al2Cu)4 by Materials Project

Abstract

Th(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Th–Cu bond lengths are 3.42 Å. There are four shorter (3.13 Å) and eight longer (3.23 Å) Th–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.59 Å) and four longer (2.73 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Cu, and four equivalent Al atoms.