Materials Data on NdSi3Os by Materials Project

Abstract

NdOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ 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 3.12–3.37 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Os–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 Nd3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Nd3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.