Materials Data on La16Al13 by Materials Project

Abstract

La16Al13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.26–3.57 Å. In the second La site, La is bonded in a 5-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to seven Al atoms. There are a spread of La–Al bond distances ranging from 3.29–3.79 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to nine Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to nine La and three equivalent Al atoms to form face-sharing AlLa9Al3 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight La and two Al atoms. The Al–Al bond length is 2.67 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eleven La atoms.