Materials Data on Nd3Hf by Materials Project

Abstract

Nd3Hf 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 Hf atoms to form NdNd8Hf4 cuboctahedra that share corners with twelve equivalent NdNd8Hf4 cuboctahedra, edges with eight equivalent HfNd12 cuboctahedra, edges with sixteen NdNd8Hf4 cuboctahedra, faces with four equivalent HfNd12 cuboctahedra, and faces with fourteen NdNd8Hf4 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Nd–Nd bond lengths. All Nd–Hf bond lengths are 3.53 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent Hf atoms to form NdNd8Hf4 cuboctahedra that share corners with four equivalent NdNd8Hf4 cuboctahedra, corners with eight equivalent HfNd12 cuboctahedra, edges with twenty-four NdNd8Hf4 cuboctahedra, faces with six equivalent HfNd12 cuboctahedra, and faces with twelve NdNd8Hf4 cuboctahedra. All Nd–Hf bond lengths are 3.54 Å. Hf is bonded to twelve Nd atoms to form HfNd12 cuboctahedra that share corners with four equivalent HfNd12 cuboctahedra, corners with eight equivalent NdNd8Hf4 cuboctahedra, edges with eight equivalent HfNd12 cuboctahedra, edges with sixteen equivalent NdNd8Hf4 cuboctahedra, faces with four equivalent HfNd12 cuboctahedra, and faces with fourteen NdNd8Hf4 cuboctahedra.