Materials Data on Pr(FeAs3)4 by Materials Project

Abstract

PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.