Materials Data on YU3 by Materials Project

Abstract

U3Y 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 Y atoms to form UY4U8 cuboctahedra that share corners with twelve equivalent UY4U8 cuboctahedra, edges with eight equivalent YU12 cuboctahedra, edges with sixteen UY4U8 cuboctahedra, faces with four equivalent YU12 cuboctahedra, and faces with fourteen UY4U8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.25 Å) U–U bond lengths. All U–Y bond lengths are 3.25 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Y atoms to form distorted UY4U8 cuboctahedra that share corners with four equivalent UY4U8 cuboctahedra, corners with eight equivalent YU12 cuboctahedra, edges with twenty-four UY4U8 cuboctahedra, faces with six equivalent YU12 cuboctahedra, and faces with twelve UY4U8 cuboctahedra. All U–Y bond lengths are 3.11 Å. Y is bonded to twelve U atoms to form YU12 cuboctahedra that share corners with four equivalent YU12 cuboctahedra, corners with eight equivalent UY4U8 cuboctahedra, edges with eight equivalent YU12 cuboctahedra, edges with sixteen equivalent UY4U8 cuboctahedra, faces with four equivalent YU12 cuboctahedra, and faces with fourteen UY4U8 cuboctahedra.