Materials Data on Nd2Fe14C by Materials Project

Abstract

Nd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.01–3.22 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.37 Å. The Nd–C bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.64 Å. In the second Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of face and corner-sharing FeNd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Nd, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.80 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Nd, seven Fe, and one C atom. The Fe–Fe bond length is 2.57 Å. The Fe–C bond length is 2.02 Å. In the sixth Fe site, Fe is bonded to three Nd and nine Fe atoms to form distorted FeNd3Fe9 cuboctahedra that share corners with fourteen FeNd2Fe10 cuboctahedra, edges with three FeNd3Fe9 cuboctahedra, and faces with twelve FeNd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.43 Å. C is bonded in a 6-coordinate geometry to one Nd and six Fe atoms.