Materials Data on CeZr9O20 by Materials Project

Abstract

CeZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.49 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.48 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.50 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.47 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.47 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.50 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. 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 in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with ten OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with ten OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the ninth 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 tenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with ten OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with eleven OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with thirteen OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with eleven OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the sixteenth 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 seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with nine OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the twentieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.