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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrFeSb3 by Materials Project

PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.57–2.67 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.73 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Sb2- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+ and four Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb2- atoms. There are one shorter (3.09 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Sb by Materials Project

Pr6Fe13Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Sb atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.28 Å. The Pr–Sb bond length is 3.44 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Sb atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.38 Å. Both Pr–Sb bond lengths are 3.40 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.53 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Sb is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeSb3)4 by Materials Project

PrFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent Sb+1.25- atoms to form PrSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Pr–Sb bond lengths are 3.42 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 PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrFeSb3 by Materials Project

PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.36 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 2.60–2.69 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Fe2Sb by Materials Project

Pr5Fe2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Fe and two equivalent Sb atoms to form distorted PrFe4Sb2 octahedra that share corners with six equivalent PrFe4Sb2 octahedra, corners with sixteen equivalent PrFe3Sb2 trigonal bipyramids, and faces with eight equivalent PrFe3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–62°. All Pr–Fe bond lengths are 3.28 Å. Both Pr–Sb bond lengths are 3.53 Å. In the second Pr site, Pr is bonded to three equivalent Fe and two equivalent Sb atoms to form distorted PrFe3Sb2 trigonal bipyramids that share corners with four equivalent PrFe4Sb2 octahedra, corners with twelve equivalent PrFe3Sb2 trigonal bipyramids, edges with seven equivalent PrFe3Sb2 trigonal bipyramids, faces with two equivalent PrFe4Sb2 octahedra, and a faceface with one PrFe3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.93 Å) and one longer (3.27 Å) Pr–Fe bond lengths. Both Pr–Sb bond lengths are 3.36 Å. Fe is bonded in a 9-coordinate geometry to eight Pr and one Fe atom. The Fe–Fe bond length is 2.24 Å. Sb is bonded in a 10-coordinate geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrFeSb2 by Materials Project

PrFeSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sb bond lengths. Fe3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.56 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗