Materials Data on PrFeSb2 by Materials Project

Abstract

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.