Materials Data on CeU5O12 by Materials Project

Abstract

U5CeO12 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.36 Å) U–O bond lengths. In the second U+4.20+ site, U+4.20+ 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 third U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.35 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four U+4.20+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.