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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CePrO2 by Materials Project

PrCeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.52 Å) and two longer (2.54 Å) Pr–O bond lengths. Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.50 Å) and four longer (2.52 Å) Ce–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.50 Å) and two longer (2.52 Å) O–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePrO4 by Materials Project

PrCeO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.47 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Pr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePrO2 by Materials Project

PrCeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent CeO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–O bond lengths are 2.57 Å. Ce is bonded to six equivalent O atoms to form CeO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ce–O bond lengths are 2.48 Å. O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr4O10 by Materials Project

Pr4CeO10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.48 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.42 Å) Ce–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the fifth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3PrO8 by Materials Project

PrCe3O8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.45 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. O2- is bonded to one Pr4+ and three Ce4+ atoms to form a mixture of corner and edge-sharing OCe3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePrO4 by Materials Project

PrCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.47 Å) and two longer (2.52 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.39 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Pr tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCePr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr3O8 by Materials Project

Pr3CeO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the third O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCePr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr4O10 by Materials Project

Pr4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.49 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCePr3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form OPr4 tetrahedra that share corners with sixteen equivalent OCePr3 tetrahedra and edges with six OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr2O6 by Materials Project

Pr2CeO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Pr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗