DOI: 10.17188/1745803
title: Materials Data on Nd4Fe28BC by Materials Project

description: Nd4Fe28BC crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four 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 3.04–3.27 Å. In the second 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 3.04–3.22 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 3.07–3.39 Å. The Nd–B bond length is 2.90 Å. In the fourth 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 3.04–3.39 Å. The Nd–C bond length is 2.88 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. In the second 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 2.40–2.66 Å. In the third Fe site, Fe is bonded to four Nd and eight Fe atoms to form FeNd4Fe8 cuboctahedra that share corners with twelve FeNd4Fe8 cuboctahedra and faces with eight FeNd2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. In the fourth 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 2.55 Å. In the fifth 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 2.65–2.78 Å. In the sixth 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 (2.55 Å) and two longer (2.81 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.03 Å. In the seventh 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 2.64–2.78 Å. In the eighth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–B bond lengths are 2.08 Å. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, seven Fe, and one B atom. The Fe–Fe bond length is 2.58 Å. The Fe–B bond length is 2.09 Å. In the tenth 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 2.59 Å. The Fe–C bond length is 2.04 Å. In the eleventh Fe site, Fe is bonded to three Nd and nine Fe atoms to form distorted FeNd3Fe9 cuboctahedra that share corners with ten FeNd2Fe10 cuboctahedra, an edgeedge with one FeNd3Fe9 cuboctahedra, and faces with eight FeNd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.43 Å. In the twelfth Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to one Nd and six Fe atoms. C is bonded in a 6-coordinate geometry to one Nd and six Fe atoms.