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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd(FeSb3)4 by Materials Project

NdFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent Sb+1.25- atoms to form NdSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Nd–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent NdSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Fe13Sb by Materials Project

Nd6Fe13Sb 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 Sb atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.26 Å. The Nd–Sb bond length is 3.42 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Sb atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Sb bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.55 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 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 five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Sb is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFeSb3 by Materials Project

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.26–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.35 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.72 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.72 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb2- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.09 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Fe3Sb7 by Materials Project

Nd3Fe3Sb7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.57- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.57 Å. Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.57- atoms. There are a spread of Fe–Sb bond distances ranging from 2.62–2.98 Å. There are three inequivalent Sb+2.57- sites. In the first Sb+2.57- site, Sb+2.57- is bonded to six equivalent Nd3+ atoms to form distorted face-sharing SbNd6 pentagonal pyramids. In the second Sb+2.57- site, Sb+2.57- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+2.57- atoms. There are two shorter (3.01 Å) and two longer (3.37 Å) Sb–Sb bond lengths. In the third Sb+2.57- site, Sb+2.57- is bonded in a 5-coordinate geometry to three equivalent Nd3+, four equivalent Fe3+, and two equivalent Sb+2.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2FeSb4 by Materials Project

Nd2FeSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.25- atoms. There are a spread of Nd–Sb bond distances ranging from 3.32–3.48 Å. Fe3+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.51 Å. There are two inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 2-coordinate geometry to five equivalent Nd3+ and two equivalent Fe3+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFeSb3 by Materials Project

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.31 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb2- atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗