Materials Data on ZrU4O10 by Materials Project

Abstract

U4ZrO10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.33 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.30 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.