Materials Data on DyAg3 by Materials Project

Abstract

Ag3Dy is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ag atoms to form DyAg12 cuboctahedra that share corners with four equivalent DyAg12 cuboctahedra, corners with twenty-four AgDy4Ag4 cuboctahedra, edges with eight equivalent DyAg12 cuboctahedra, edges with eight equivalent AgDy4Ag4 cuboctahedra, faces with four equivalent DyAg12 cuboctahedra, and faces with six equivalent AgDy4Ag8 cuboctahedra. There are eight shorter (3.06 Å) and four longer (3.13 Å) Dy–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Dy and four equivalent Ag atoms to form distorted AgDy4Ag4 cuboctahedra that share corners with eight equivalent DyAg12 cuboctahedra, corners with sixteen AgDy4Ag4 cuboctahedra, edges with four equivalent DyAg12 cuboctahedra, edges with sixteen AgDy4Ag4 cuboctahedra, and faces with six equivalent AgDy4Ag4 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. In the second Ag site, Ag is bonded to four equivalent Dy and eight equivalent Ag atoms to form distorted AgDy4Ag8 cuboctahedra that share corners with eight equivalent DyAg12 cuboctahedra, corners with twenty AgDy4Ag4 cuboctahedra, edges with sixteen AgDy4Ag4 cuboctahedra, faces with four equivalent AgDy4Ag8 cuboctahedra, and faces with six equivalent DyAg12 cuboctahedra.