Materials Data on Nd3Th by Materials Project

Abstract

ThNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Nd atoms to form ThNd12 cuboctahedra that share corners with four equivalent ThNd12 cuboctahedra, corners with eight equivalent NdNd8Th4 cuboctahedra, edges with eight equivalent ThNd12 cuboctahedra, edges with sixteen equivalent NdNd8Th4 cuboctahedra, faces with four equivalent ThNd12 cuboctahedra, and faces with fourteen NdNd8Th4 cuboctahedra. There are four shorter (3.64 Å) and eight longer (3.66 Å) Th–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Th and eight Nd atoms to form NdNd8Th4 cuboctahedra that share corners with twelve equivalent NdNd8Th4 cuboctahedra, edges with eight equivalent ThNd12 cuboctahedra, edges with sixteen NdNd8Th4 cuboctahedra, faces with four equivalent ThNd12 cuboctahedra, and faces with fourteen NdNd8Th4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.66 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Th and eight equivalent Nd atoms to form NdNd8Th4 cuboctahedra that share corners with four equivalent NdNd8Th4 cuboctahedra, corners with eight equivalent ThNd12 cuboctahedra, edges with twenty-four NdNd8Th4 cuboctahedra, faces with six equivalent ThNd12 cuboctahedra, and faces with twelve NdNd8Th4 cuboctahedra.