Materials Data on AcNd3 by Materials Project

Abstract

AcNd3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Nd atoms to form AcNd12 cuboctahedra that share corners with six equivalent AcNd12 cuboctahedra, corners with twelve NdAc4Nd8 cuboctahedra, edges with eighteen NdAc4Nd8 cuboctahedra, faces with eight equivalent AcNd12 cuboctahedra, and faces with twelve NdAc4Nd8 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.80 Å) Ac–Nd bond lengths. There are three 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 four equivalent AcNd12 cuboctahedra, corners with fourteen NdAc4Nd8 cuboctahedra, edges with six equivalent AcNd12 cuboctahedra, edges with twelve NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with sixteen NdAc4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.67–3.84 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 AcNd12 cuboctahedra, corners with fourteen NdAc4Nd8 cuboctahedra, edges with six equivalent AcNd12 cuboctahedra, edges with twelve equivalent NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with sixteen NdAc4Nd8 cuboctahedra. In the third Nd site, Nd is bonded to four equivalent Ac and eight equivalent Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with four equivalent AcNd12 cuboctahedra, corners with fourteen NdAc4Nd8 cuboctahedra, edges with six equivalent AcNd12 cuboctahedra, edges with twelve equivalent NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with sixteen NdAc4Nd8 cuboctahedra.