Materials Data on Nd3Mg by Materials Project

Abstract

MgNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Nd atoms to form MgNd12 cuboctahedra that share corners with four equivalent MgNd12 cuboctahedra, corners with eight equivalent NdNd8Mg4 cuboctahedra, edges with eight equivalent MgNd12 cuboctahedra, edges with sixteen equivalent NdNd8Mg4 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with fourteen NdNd8Mg4 cuboctahedra. There are four shorter (3.54 Å) and eight longer (3.57 Å) Mg–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Mg and eight equivalent Nd atoms to form NdNd8Mg4 cuboctahedra that share corners with four equivalent NdNd8Mg4 cuboctahedra, corners with eight equivalent MgNd12 cuboctahedra, edges with twenty-four NdNd8Mg4 cuboctahedra, faces with six equivalent MgNd12 cuboctahedra, and faces with twelve NdNd8Mg4 cuboctahedra. All Nd–Nd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded to four equivalent Mg and eight Nd atoms to form NdNd8Mg4 cuboctahedra that share corners with twelve equivalent NdNd8Mg4 cuboctahedra, edges with eight equivalent MgNd12 cuboctahedra, edges with sixteen NdNd8Mg4 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with fourteen NdNd8Mg4 cuboctahedra. All Nd–Nd bond lengths are 3.54 Å.