Materials Data on LaAl4 by Materials Project

Abstract

Al4La crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.60 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.63 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–3.08 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.66 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.57 Å) and three longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four La and eight Al atoms. All Al–Al bond lengths are 3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four La and eight Al atoms. The Al–Al bond length is 2.65 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. Both Al–Al bond lengths are 2.67 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.66 Å. In the eighth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra.