Materials Data on CeNd4Zr3O14 by Materials Project

Abstract

Nd4CeZr3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent ZrO6 octahedra. There are two shorter (2.32 Å) and six longer (2.64 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.70 Å. Ce4+ is bonded to six equivalent O2- atoms to form distorted CeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ce–O bond lengths are 2.24 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–58°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with ten ONd4 tetrahedra and edges with three equivalent OCeNd2Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Ce4+, and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCeNd2Zr tetrahedra.