Materials Data on Pr3Nb by Materials Project

Abstract

Pr3Nb is beta Cu3Ti-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 Nb atoms to form distorted PrPr8Nb4 cuboctahedra that share corners with twelve equivalent PrPr8Nb4 cuboctahedra, edges with eight equivalent NbPr12 cuboctahedra, edges with sixteen PrPr8Nb4 cuboctahedra, faces with four equivalent NbPr12 cuboctahedra, and faces with fourteen PrPr8Nb4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.52 Å) Pr–Pr bond lengths. All Pr–Nb bond lengths are 3.47 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Nb atoms to form PrPr8Nb4 cuboctahedra that share corners with four equivalent PrPr8Nb4 cuboctahedra, corners with eight equivalent NbPr12 cuboctahedra, edges with twenty-four PrPr8Nb4 cuboctahedra, faces with six equivalent NbPr12 cuboctahedra, and faces with twelve PrPr8Nb4 cuboctahedra. All Pr–Nb bond lengths are 3.52 Å. Nb is bonded to twelve Pr atoms to form NbPr12 cuboctahedra that share corners with four equivalent NbPr12 cuboctahedra, corners with eight equivalent PrPr8Nb4 cuboctahedra, edges with eight equivalent NbPr12 cuboctahedra, edges with sixteen equivalent PrPr8Nb4 cuboctahedra, faces with four equivalent NbPr12 cuboctahedra, and faces with fourteen PrPr8Nb4 cuboctahedra.