Materials Data on DyU3 by Materials Project

Abstract

U3Dy is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Dy atoms to form UDy4U8 cuboctahedra that share corners with twelve equivalent UDy4U8 cuboctahedra, edges with eight equivalent DyU12 cuboctahedra, edges with sixteen UDy4U8 cuboctahedra, faces with four equivalent DyU12 cuboctahedra, and faces with fourteen UDy4U8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.24 Å) U–U bond lengths. All U–Dy bond lengths are 3.24 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Dy atoms to form distorted UDy4U8 cuboctahedra that share corners with four equivalent UDy4U8 cuboctahedra, corners with eight equivalent DyU12 cuboctahedra, edges with twenty-four UDy4U8 cuboctahedra, faces with six equivalent DyU12 cuboctahedra, and faces with twelve UDy4U8 cuboctahedra. All U–Dy bond lengths are 3.11 Å. Dy is bonded to twelve U atoms to form DyU12 cuboctahedra that share corners with four equivalent DyU12 cuboctahedra, corners with eight equivalent UDy4U8 cuboctahedra, edges with eight equivalent DyU12 cuboctahedra, edges with sixteen equivalent UDy4U8 cuboctahedra, faces with four equivalent DyU12 cuboctahedra, and faces with fourteen UDy4U8 cuboctahedra.