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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2Fe14B by Materials Project

Nd2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first 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 3.06–3.38 Å. The Nd–B bond length is 2.91 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.26 Å. Both Nd–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.74 Å. The Fe–B bond length is 2.10 Å. In the second Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the third 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 2.63–2.76 Å. In the fourth 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 2.48–2.54 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of face and corner-sharing FeNd4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Nd and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe14B by Materials Project

Nd2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 2.67–3.27 Å. The Nd–B bond length is 2.83 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–3.12 Å. In the second 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 2.46–2.75 Å. In the third Fe site, Fe is bonded in a 1-coordinate geometry to two Nd, seven Fe, and one B atom. There are one shorter (2.34 Å) and one longer (2.60 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.22 Å. In the fourth Fe site, Fe is bonded to four Nd and eight Fe atoms to form corner-sharing FeNd4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded in a 7-coordinate geometry to four Nd and five Fe atoms. There are two shorter (2.22 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to one Nd, four equivalent Fe, and one B atom. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Fe2B)6 by Materials Project

NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.

36 MATERIALS SCIENCE↗