Materials Data on Er(Al5Fe)2 by Materials Project

Abstract

ErFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Er–Fe bond lengths are 3.39 Å. There are a spread of Er–Al bond distances ranging from 3.09–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.50–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.98 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.89 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Er, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlErAl9Fe2 cuboctahedra. The Al–Al bond length is 2.68 Å.