Materials Data on Nd3Ti by Materials Project

Abstract

Nd3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Ti atoms to form distorted NdNd8Ti4 cuboctahedra that share corners with twelve equivalent NdNd8Ti4 cuboctahedra, edges with eight equivalent TiNd12 cuboctahedra, edges with sixteen NdNd8Ti4 cuboctahedra, faces with four equivalent TiNd12 cuboctahedra, and faces with fourteen NdNd8Ti4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.51 Å) Nd–Nd bond lengths. All Nd–Ti bond lengths are 3.50 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent Ti atoms to form NdNd8Ti4 cuboctahedra that share corners with four equivalent NdNd8Ti4 cuboctahedra, corners with eight equivalent TiNd12 cuboctahedra, edges with twenty-four NdNd8Ti4 cuboctahedra, faces with six equivalent TiNd12 cuboctahedra, and faces with twelve NdNd8Ti4 cuboctahedra. All Nd–Ti bond lengths are 3.51 Å. Ti is bonded to twelve Nd atoms to form TiNd12 cuboctahedra that share corners with four equivalent TiNd12 cuboctahedra, corners with eight equivalent NdNd8Ti4 cuboctahedra, edges with eight equivalent TiNd12 cuboctahedra, edges with sixteen equivalent NdNd8Ti4 cuboctahedra, faces with four equivalent TiNd12 cuboctahedra, and faces with fourteen NdNd8Ti4 cuboctahedra.