Materials Data on NdCoSi3 by Materials Project

Abstract

NdCoSi3 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 edge, face, and corner-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.01–3.24 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Co–Si bond lengths are 2.27 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Nd3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Nd3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.