Materials Data on NdSi3Ru by Materials Project

Abstract

NdRuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd2+ is bonded to twelve Si+1.33- atoms to form a mixture of face, edge, and corner-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.10–3.36 Å. Ru2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.37 Å) Ru–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Nd2+, one Ru2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.63 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Nd2+, two equivalent Ru2+, and two equivalent Si+1.33- atoms.