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All sourcesNASA NTRSDOE OSTI
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↗