Materials Data on Nd6Fe13Si by Materials Project

Abstract

Nd6Fe13Si is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.30 Å. Both Nd–Si bond lengths are 3.30 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.25 Å. The Nd–Si bond length is 3.24 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the fourth Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Nd atoms.