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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd6Fe13Sn by Materials Project

Nd6Fe13Sn 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 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.33 Å. Both Nd–Sn bond lengths are 3.39 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.26 Å. The Nd–Sn bond length is 3.42 Å. There are four inequivalent Fe sites. In the first 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 2.46–2.74 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 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 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 (2.51 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4FeSn8 by Materials Project

Nd4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.55 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.25–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Nd–Fe bond lengths are 3.55 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.74 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.55 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Nd and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Nd, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗