Materials Data on AcNd3 by Materials Project

Abstract

AcNd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Nd atoms to form AcNd12 cuboctahedra that share corners with four equivalent AcNd12 cuboctahedra, corners with eight equivalent NdAc4Nd8 cuboctahedra, edges with eight equivalent AcNd12 cuboctahedra, edges with sixteen equivalent NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with fourteen NdAc4Nd8 cuboctahedra. All Ac–Nd bond lengths are 3.75 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ac and eight Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with twelve equivalent NdAc4Nd8 cuboctahedra, edges with eight equivalent AcNd12 cuboctahedra, edges with sixteen NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with fourteen NdAc4Nd8 cuboctahedra. All Nd–Nd bond lengths are 3.75 Å. In the second Nd site, Nd is bonded to four equivalent Ac and eight equivalent Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with four equivalent NdAc4Nd8 cuboctahedra, corners with eight equivalent AcNd12 cuboctahedra, edges with twenty-four NdAc4Nd8 cuboctahedra, faces with six equivalent AcNd12 cuboctahedra, and faces with twelve NdAc4Nd8 cuboctahedra.