Materials Data on Tm(MnAl)6 by Materials Project

Abstract

Tm(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.30 Å) Tm–Mn bond lengths. There are a spread of Tm–Al bond distances ranging from 2.88–3.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Tm, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.51 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 Tm, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTm2Mn4Al6 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 Tm, six Mn, and three Al atoms. There are one shorter (2.69 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 Tm, six Mn, and three Al atoms. There are one shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Mn, and four Al atoms.