Materials Data on CePr4O10 by Materials Project

Abstract

Pr4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm 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 four shorter (2.44 Å) and four longer (2.51 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Pr–O bond lengths are 2.48 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Pr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.