Materials Data on NdDy by Materials Project

Abstract

DyNd crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with twelve NdNd9Dy3 cuboctahedra, edges with six equivalent NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with eight NdNd9Dy3 cuboctahedra, and faces with twelve DyNd3Dy9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.63 Å) Dy–Dy bond lengths. All Dy–Nd bond lengths are 3.62 Å. In the second Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd6Dy6 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the third Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with three equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. All Dy–Nd bond lengths are 3.66 Å. In the fourth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd3Dy9 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the fifth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with fifteen NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. There are six shorter (3.63 Å) and three longer (3.71 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd6Dy6 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd6Dy6 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the third Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with nine DyNd6Dy6 cuboctahedra, edges with nine DyNd3Dy9 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the fourth Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Nd–Dy bond lengths are 3.66 Å. All Nd–Nd bond lengths are 3.63 Å.