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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2UO6 by Materials Project

Ce2UO6 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U6+ and two Ce3+ atoms to form a mixture of corner and edge-sharing OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the fourth O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U6+ and two Ce3+ atoms to form a mixture of corner and edge-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2U3O10 by Materials Project

U3Ce2O10 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the second U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.36 Å. In the third U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the eighth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the ninth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the tenth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8U2O21 by Materials Project

U2Ce8O21 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. There are three inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.63 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.34 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to two U6+, two Ce+3.75+, and one O2- atom to form OCe2U2O tetrahedra that share corners with fourteen OCe4 tetrahedra, edges with six OCe2U2O tetrahedra, and faces with three equivalent OCe2U2O tetrahedra. The O–O bond length is 2.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four U6+, two equivalent Ce+3.75+, and eight equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeU2O6 by Materials Project

U2CeO6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.36 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.47 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U+4.50+ and one Ce3+ atom to form OCeU3 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OU4 tetrahedra. In the second O2- site, O2- is bonded to one U+4.50+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. In the third O2- site, O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to one U+4.50+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. The O–U bond length is 2.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2U2O9 by Materials Project

U2Ce2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. Ce3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U6+, two equivalent Ce3+, and one O2- atom to form a mixture of corner, edge, and face-sharing OCe2U2O tetrahedra. The O–O bond length is 2.44 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent U6+, two equivalent Ce3+, and eight equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeU2O6 by Materials Project

U2CeO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.36 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+4.50+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4UO10 by Materials Project

UCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.31 Å. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.44 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.38 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U6+ and two equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗