Materials Data on Nd3(Al3Os)4 by Materials Project

Abstract

Nd3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Nd–Os bond lengths are 3.41 Å. There are a spread of Nd–Al bond distances ranging from 2.98–3.25 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.42 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Nd and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Nd and two equivalent Os atoms to form distorted corner-sharing AlNd3Os2 trigonal bipyramids.