Materials Data on NdAlSi2 by Materials Project

Abstract

NdAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Nd–Si bond distances ranging from 3.08–3.17 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Nd and four equivalent Al atoms.