Materials Data on Y(MnAl2)4 by Materials Project

Abstract

YMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to eight equivalent Mn and twelve Al atoms to form distorted YMn8Al12 cuboctahedra that share corners with eight equivalent YMn8Al12 cuboctahedra, faces with two equivalent YMn8Al12 cuboctahedra, and faces with sixteen equivalent MnY2Mn2Al8 cuboctahedra. All Y–Mn bond lengths are 3.34 Å. There are four shorter (3.00 Å) and eight longer (3.13 Å) Y–Al bond lengths. Mn is bonded to two equivalent Y, two equivalent Mn, and eight Al atoms to form distorted MnY2Mn2Al8 cuboctahedra that share corners with ten equivalent MnY2Mn2Al8 cuboctahedra, edges with four equivalent MnY2Mn2Al8 cuboctahedra, faces with four equivalent YMn8Al12 cuboctahedra, and faces with six equivalent MnY2Mn2Al8 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. There are four shorter (2.54 Å) and four longer (2.65 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.72 Å.