Materials Data on La4Al51W7 by Materials Project

Abstract

La4W7Al51 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. In the second La site, La is bonded in a 3-coordinate geometry to fifteen Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.30 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of W–Al bond distances ranging from 2.49–2.74 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.59 Å) and six longer (2.87 Å) W–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent La atoms. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent W atoms. In the third Al site, Al is bonded in a 1-coordinate geometry to two La, one W, and one Al atom. The Al–Al bond length is 2.85 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to one La and two equivalent W atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one La, one W, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.01 Å. In the sixth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent La and two equivalent W atoms. In the seventh Al site, Al is bonded in a distorted linear geometry to two W and three equivalent Al atoms. In the eighth Al site, Al is bonded in a 1-coordinate geometry to one La, one W, and one Al atom.