Materials Data on CeZr3O8 by Materials Project

Abstract

CeZr3O8 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.19–2.43 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent CeO7 pentagonal bipyramids, corners with two equivalent ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.40 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, edges with three equivalent CeO7 pentagonal bipyramids, and edges with four ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.40 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent CeO7 pentagonal bipyramids, corners with two equivalent ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Zr4+ atoms.