Materials Data on La2Al6CuAu by Materials Project

Abstract

La2AuCuAl6 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.40 Å. There are a spread of La–Al bond distances ranging from 3.22–3.45 Å. In the second La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.42 Å. There are a spread of La–Al bond distances ranging from 3.24–3.61 Å. Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.53 Å) and four longer (2.57 Å) Au–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.43 Å) and four longer (2.50 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Au atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Cu atom.