DOI: 10.17188/1685340
title: Materials Data on Nd3ErFe34 by Materials Project

description: ErNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.28 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.75 Å. In the fifth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with sixteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with fourteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.44 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the seventh Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the eighth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with sixteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with thirteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.46 Å. In the ninth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with five FeNd3Fe9 cuboctahedra, and faces with fifteen FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.67 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the thirteenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with four FeNd2ErFe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the fifteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNdEr2Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNdEr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the eighteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with eighteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra.