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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdErFe17 by Materials Project

ErNdFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.99–3.27 Å. Nd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six equivalent FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 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 2.44–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form distorted FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2Fe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdErFe17 by Materials Project

ErNdFe17 crystallizes in the trigonal R3m 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 3.02–3.27 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are six inequivalent Fe sites. In the first 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 FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the fourth 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 2.47–2.76 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms.

36 MATERIALS SCIENCE↗