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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce9SmO20 by Materials Project

SmCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight O atoms. All Sm–O bond lengths are 2.42 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the third O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the ninth O site, O is bonded to one Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sm2O7 by Materials Project

Sm2Ce2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.56 Å) Sm–O bond lengths. Ce4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ce–O bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Sm2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSmO2 by Materials Project

SmCeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent O atoms to form SmO6 octahedra that share corners with six equivalent CeO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–O bond lengths are 2.46 Å. Ce is bonded to six equivalent O atoms to form CeO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ce–O bond lengths are 2.51 Å. O is bonded to three equivalent Sm and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4SmO9 by Materials Project

SmCe4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.40 Å. There are four inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.68 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.27–2.43 Å. In the fourth Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Sm trigonal pyramid, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the second O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form distorted OCe3Sm trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, and edges with four OCe3Sm tetrahedra. In the third O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form distorted OCe3Sm trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, and edges with four OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Sm trigonal pyramid, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form OCe3Sm tetrahedra that share corners with nine OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five OCe3Sm trigonal pyramids, and edges with six OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five OCe3Sm trigonal pyramids, and edges with six OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form OCe3Sm tetrahedra that share corners with nine OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the ninth O2- site, O2- is bonded to two equivalent Sm3+ and two Ce+3.75+ atoms to form OCe2Sm2 tetrahedra that share corners with six OCe4 tetrahedra, corners with eight OCe3Sm trigonal pyramids, and edges with four OCe3Sm tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4SmO10 by Materials Project

SmCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.41 Å. Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ce atoms to form OCe4 tetrahedra that share corners with sixteen equivalent OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Sm tetrahedra.

36 MATERIALS SCIENCE↗