Materials Data on Nd6Fe13As by Materials Project
Nd6Fe13As 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 1-coordinate geometry to twelve Fe and one As atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.23 Å. The Nd–As bond length is 3.29 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent As atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.29 Å. Both Nd–As bond lengths are 3.31 Å. There are four inequivalent Fe sites. In the first 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 second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.55 Å) Fe–Fe bond lengths. As is bonded in a distorted q6 geometry to ten Nd atoms.