Materials Data on Nd2Si3 by Materials Project

Abstract

Nd2Si3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are three shorter (3.10 Å) and six longer (3.14 Å) Nd–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Nd2+ and three equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.34 Å. In the second Si+1.33- site, Si+1.33- is bonded to six equivalent Nd2+ atoms to form distorted edge-sharing SiNd6 pentagonal pyramids. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Nd2+ and three equivalent Si+1.33- atoms.