Materials Data on Nd3Pa by Materials Project

Abstract

PaNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve Nd atoms to form PaNd12 cuboctahedra that share corners with four equivalent PaNd12 cuboctahedra, corners with eight equivalent NdNd8Pa4 cuboctahedra, edges with eight equivalent PaNd12 cuboctahedra, edges with sixteen equivalent NdNd8Pa4 cuboctahedra, faces with four equivalent PaNd12 cuboctahedra, and faces with fourteen NdNd8Pa4 cuboctahedra. There are four shorter (3.54 Å) and eight longer (3.57 Å) Pa–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Pa and eight Nd atoms to form NdNd8Pa4 cuboctahedra that share corners with twelve equivalent NdNd8Pa4 cuboctahedra, edges with eight equivalent PaNd12 cuboctahedra, edges with sixteen NdNd8Pa4 cuboctahedra, faces with four equivalent PaNd12 cuboctahedra, and faces with fourteen NdNd8Pa4 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.57 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Pa and eight equivalent Nd atoms to form distorted NdNd8Pa4 cuboctahedra that share corners with four equivalent NdNd8Pa4 cuboctahedra, corners with eight equivalent PaNd12 cuboctahedra, edges with twenty-four NdNd8Pa4 cuboctahedra, faces with six equivalent PaNd12 cuboctahedra, and faces with twelve NdNd8Pa4 cuboctahedra.