Materials Data on La4CeZr3O14 by Materials Project

Abstract

CeLa4Zr3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.39 Å) Ce–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) La–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to two La3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+, two equivalent La3+, and one Zr4+ atom to form a mixture of corner and edge-sharing OLa2CeZr tetrahedra.