Materials Data on NdEr3Fe34 by Materials Project

Abstract

Er3NdFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.27 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.26 Å. In the third Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.26 Å. 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. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the second 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 2.42–2.76 Å. In the third 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 2.42–2.76 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fifth 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 2.42–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the seventh Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the eighth Fe site, Fe is bonded to two Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr3Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the tenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeEr3Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the eleventh 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 2.40–2.66 Å. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.64 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. All Fe–Fe bond lengths are 2.63 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the sixteenth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeEr3Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2ErFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the eighteenth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. In the nineteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeEr3Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra.