Materials Data on Pr3Cu by Materials Project

Abstract

Pr3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Cu atoms to form distorted PrPr8Cu4 cuboctahedra that share corners with twelve equivalent PrPr8Cu4 cuboctahedra, edges with eight equivalent PrPr8Cu4 cuboctahedra, edges with eight equivalent CuPr12 cuboctahedra, faces with four equivalent CuPr12 cuboctahedra, and faces with ten equivalent PrPr8Cu4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Pr–Pr bond lengths. All Pr–Cu bond lengths are 3.48 Å. In the second Pr site, Pr is bonded in a distorted square co-planar geometry to eight equivalent Pr and four equivalent Cu atoms. All Pr–Cu bond lengths are 3.34 Å. Cu is bonded to twelve Pr atoms to form CuPr12 cuboctahedra that share corners with four equivalent CuPr12 cuboctahedra, edges with eight equivalent CuPr12 cuboctahedra, edges with sixteen equivalent PrPr8Cu4 cuboctahedra, faces with four equivalent CuPr12 cuboctahedra, and faces with eight equivalent PrPr8Cu4 cuboctahedra.