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DOE OSTI2020

Materials Data on Pr(FeSb3)5 by Materials Project

Pr(FeSb3)5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve Sb+1.20- atoms to form PrSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are six shorter (3.41 Å) and six longer (3.42 Å) Pr–Sb bond lengths. In the second Pr3+ site, Pr3+ is bonded to twelve Sb+1.20- atoms to form PrSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are three shorter (3.40 Å) and nine longer (3.41 Å) Pr–Sb bond lengths. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and a faceface with one PrSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.52 Å) and three longer (2.56 Å) Fe–Sb bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.54 Å) and two longer (2.55 Å) Fe–Sb bond lengths. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.54 Å) and three longer (2.55 Å) Fe–Sb bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and a faceface with one PrSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.52 Å) and three longer (2.56 Å) Fe–Sb bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.54 Å) and two longer (2.55 Å) Fe–Sb bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to six equivalent Sb+1.20- 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 2.54 Å. There are nine inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the second Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the third Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and one Sb+1.20- atom. The Sb–Sb bond length is 3.03 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and one Sb+1.20- atom. The Sb–Sb bond length is 2.99 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and two Sb+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb3(PO4)6 by Materials Project

FeSb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Fe–O bond length. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. All Sb–O bond lengths are 1.98 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. All Sb–O bond lengths are 1.97 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Sb–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There is one shorter (1.49 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb3 by Materials Project

FeSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Sb1- atoms to form corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb1- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCe(FeSb3)8 by Materials Project

CaCe(FeSb3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Sb+1.21- atoms to form CaSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ca–Sb bond distances ranging from 3.40–3.42 Å. Ce3+ is bonded to twelve Sb+1.21- atoms to form CeSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ce–Sb bond distances ranging from 3.41–3.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra, a faceface with one CaSb12 cuboctahedra, and a faceface with one CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.57 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.56 Å. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.55 Å) and two longer (2.56 Å) Fe–Sb bond lengths. There are eight inequivalent Sb+1.21- sites. In the first Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the second Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.97 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the third Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fourth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fifth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two Fe3+, and one Sb+1.21- atom. The Sb–Sb bond length is 3.04 Å. In the sixth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two Sb+1.21- atoms. The Sb–Sb bond length is 2.97 Å. In the seventh Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two equivalent Sb+1.21- atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the eighth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeSb3)4 by Materials Project

CaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Sb1- atoms to form CaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ca–Sb bond lengths are 3.41 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
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 Na(FeSb3)4 by Materials Project

NaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Sb1- atoms to form NaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Na–Sb bond lengths are 3.41 Å. Fe+2.75+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent NaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Fe+2.75+, and two equivalent Sb1- atoms. There are one shorter (2.97 Å) and one longer (3.06 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(FeSb3)4 by Materials Project

LaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Sb+1.25- atoms to form LaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All La–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 LaSb12 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 La3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(FeSb3)4 by Materials Project

KFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Sb1- atoms to form KSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All K–Sb bond lengths are 3.45 Å. Fe+2.75+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent KSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.58 Å. Sb1- is bonded in a 2-coordinate geometry to one K1+, two equivalent Fe+2.75+, and two equivalent Sb1- atoms. There are one shorter (2.99 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb3(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(FeSb3)4 by Materials Project

YbFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent Sb+1.25- atoms to form YbSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Yb–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 YbSb12 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 Yb3+, 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 Ce(FeSb3)4 by Materials Project

CeFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb+1.25- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ce–Sb bond lengths are 3.40 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 CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

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 Sr(FeSb3)4 by Materials Project

SrFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent Sb1- atoms to form SrSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Sr–Sb bond lengths are 3.44 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent SrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.57 Å. Sb1- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeSb3)4 by Materials Project

BaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Sb1- atoms to form BaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ba–Sb bond lengths are 3.47 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent BaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.58 Å. Sb1- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗