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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2ZrO6 by Materials Project

Ce2ZrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.50 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.47 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form distorted OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form distorted OCe2Zr2 tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ZrO6 by Materials Project

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.35 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ZrO6 by Materials Project

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm 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 2.34–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.29 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ZrO6 by Materials Project

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. 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 edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.

36 MATERIALS SCIENCE↗