Materials Data on CePr3O8 by Materials Project

Abstract

Pr3CeO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the third O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCePr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.