Materials Data on Nd3Zr by Materials Project
Nd3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Zr atoms to form NdNd8Zr4 cuboctahedra that share corners with four equivalent ZrNd12 cuboctahedra, corners with fourteen equivalent NdNd8Zr4 cuboctahedra, edges with six equivalent ZrNd12 cuboctahedra, edges with twelve equivalent NdNd8Zr4 cuboctahedra, faces with four equivalent ZrNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Zr4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.47–3.68 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Nd–Zr bond lengths. Zr is bonded to twelve equivalent Nd atoms to form ZrNd12 cuboctahedra that share corners with six equivalent ZrNd12 cuboctahedra, corners with twelve equivalent NdNd8Zr4 cuboctahedra, edges with eighteen equivalent NdNd8Zr4 cuboctahedra, faces with eight equivalent ZrNd12 cuboctahedra, and faces with twelve equivalent NdNd8Zr4 cuboctahedra.