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All sourcesNASA NTRSDOE OSTI
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 LaFeSb2 by Materials Project

FeLaSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.31 Å) and four longer (3.41 Å) La–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 2.54 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe4Sb5 by Materials Project

La2Fe4Sb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.64 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 2-coordinate geometry to two Sb3- atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Fe–Sb bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.65–2.68 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.63–2.69 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Fe+2.25+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Fe+2.25+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to one La3+ and six Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗