Materials Data on Dy3Zr by Materials Project

Abstract

Dy3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen DyDy8Zr4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.45 Å) Dy–Dy bond lengths. All Dy–Zr bond lengths are 3.44 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with four equivalent DyDy8Zr4 cuboctahedra, corners with eight equivalent ZrDy12 cuboctahedra, edges with twenty-four DyDy8Zr4 cuboctahedra, faces with six equivalent ZrDy12 cuboctahedra, and faces with twelve DyDy8Zr4 cuboctahedra. All Dy–Zr bond lengths are 3.45 Å. Zr is bonded to twelve Dy atoms to form ZrDy12 cuboctahedra that share corners with four equivalent ZrDy12 cuboctahedra, corners with eight equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen equivalent DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen DyDy8Zr4 cuboctahedra.