Materials Data on ZrU3 by Materials Project

Abstract

U3Zr 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 Zr atoms to form UZr4U8 cuboctahedra that share corners with twelve equivalent UZr4U8 cuboctahedra, edges with eight equivalent ZrU12 cuboctahedra, edges with sixteen UZr4U8 cuboctahedra, faces with four equivalent ZrU12 cuboctahedra, and faces with fourteen UZr4U8 cuboctahedra. There are four shorter (2.98 Å) and four longer (3.22 Å) U–U bond lengths. All U–Zr bond lengths are 3.22 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Zr atoms to form distorted UZr4U8 cuboctahedra that share corners with four equivalent UZr4U8 cuboctahedra, corners with eight equivalent ZrU12 cuboctahedra, edges with twenty-four UZr4U8 cuboctahedra, faces with six equivalent ZrU12 cuboctahedra, and faces with twelve UZr4U8 cuboctahedra. All U–Zr bond lengths are 2.98 Å. Zr is bonded to twelve U atoms to form ZrU12 cuboctahedra that share corners with four equivalent ZrU12 cuboctahedra, corners with eight equivalent UZr4U8 cuboctahedra, edges with eight equivalent ZrU12 cuboctahedra, edges with sixteen equivalent UZr4U8 cuboctahedra, faces with four equivalent ZrU12 cuboctahedra, and faces with fourteen UZr4U8 cuboctahedra.