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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd6Al5Fe9 by Materials Project

Nd6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.07 Å) and four longer (3.22 Å) Nd–Fe bond lengths. There are four shorter (3.27 Å) and one longer (3.38 Å) Nd–Al bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Nd–Fe bond length is 3.13 Å. There are two shorter (3.27 Å) and three longer (3.35 Å) Nd–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. There are one shorter (2.51 Å) and two longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. All Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Nd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6AlFe13 by Materials Project

Nd6Fe13Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.24 Å. The Nd–Al bond length is 3.31 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.30 Å. Both Nd–Al bond lengths are 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.54 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. Al is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Al5Fe)2 by Materials Project

Al10Fe2Nd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Nd–Fe bond lengths are 3.46 Å. There are a spread of Nd–Al bond distances ranging from 3.17–3.67 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.55–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.03 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.85 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Fe, and eight Al atoms. There are one shorter (2.63 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two equivalent Fe, and nine Al atoms. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Al2Fe15 by Materials Project

Nd2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.36 Å. The Nd–Al bond length is 3.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form distorted FeNd2Al2Fe8 cuboctahedra that share corners with twenty-two FeNd2Al2Fe8 cuboctahedra, edges with ten FeNd3AlFe8 cuboctahedra, and faces with eighteen FeNd2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. Both Fe–Al bond lengths are 2.79 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Al atom to form a mixture of distorted face, edge, and corner-sharing FeNd3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Nd, twelve Fe, and one Al atom. The Al–Al bond length is 2.57 Å.

36 MATERIALS SCIENCE↗