Materials Data on SrDy3 by Materials Project

Abstract

SrDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Dy atoms to form SrDy12 cuboctahedra that share corners with four equivalent SrDy12 cuboctahedra, corners with eight equivalent DySr4Dy8 cuboctahedra, edges with eight equivalent SrDy12 cuboctahedra, edges with sixteen equivalent DySr4Dy8 cuboctahedra, faces with four equivalent SrDy12 cuboctahedra, and faces with fourteen DySr4Dy8 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Sr–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Sr and eight Dy atoms to form DySr4Dy8 cuboctahedra that share corners with twelve equivalent DySr4Dy8 cuboctahedra, edges with eight equivalent SrDy12 cuboctahedra, edges with sixteen DySr4Dy8 cuboctahedra, faces with four equivalent SrDy12 cuboctahedra, and faces with fourteen DySr4Dy8 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to four equivalent Sr and eight equivalent Dy atoms to form DySr4Dy8 cuboctahedra that share corners with four equivalent DySr4Dy8 cuboctahedra, corners with eight equivalent SrDy12 cuboctahedra, edges with twenty-four DySr4Dy8 cuboctahedra, faces with six equivalent SrDy12 cuboctahedra, and faces with twelve DySr4Dy8 cuboctahedra.