Materials Data on Yb(Al5Fe)2 by Materials Project

Abstract

YbFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Yb–Fe bond lengths are 3.43 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.63 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–3.00 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Fe, and eight Al atoms. There are one shorter (2.59 Å) and three longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to one Yb, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlYbAl9Fe2 cuboctahedra. There are one shorter (2.73 Å) and two longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Fe, and eight Al atoms. The Al–Al bond length is 2.76 Å.