Materials Data on Lu(MnAl)6 by Materials Project

Abstract

Lu(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.18 Å) and eight longer (3.30 Å) Lu–Mn bond lengths. There are a spread of Lu–Al bond distances ranging from 2.88–3.04 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Lu, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.62 Å. In the second Mn site, Mn is bonded to two equivalent Lu, four equivalent Mn, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing MnLu2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Mn, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Lu, six Mn, and one Al atom. The Al–Al bond length is 2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Mn, and two equivalent Al atoms.