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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. 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 2.35–2.37 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 four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. 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 2.35–2.37 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 2.35–2.37 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 OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Gd2O19 by Materials Project

Gd2Ce8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.48 Å. There are eight 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 2.29–2.46 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 2.34–2.39 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 2.35–2.38 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fifth 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 2.35–2.37 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.36 Å) and five longer (2.37 Å) Ce–O bond lengths. In the seventh 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 2.33–2.39 Å. In the eighth 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 2.29–2.46 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Gd2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Gd2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Gd2 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Gd2 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with fourteen OGd4 tetrahedra and edges with five OCe2Gd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Gd2O7 by Materials Project

Gd2Ce2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.65 Å. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.61 Å. In the fourth Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.66 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.57 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.21–2.32 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.34 Å. In the fifth Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two equivalent OGd4 tetrahedra, and edges with two OCe2Gd2 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two OGd4 tetrahedra, and edges with three OCe2Gd2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two OGd4 tetrahedra, and edges with three OCe2Gd2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two equivalent OCeGd3 tetrahedra, and edges with two OCe2Gd2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two OGd4 tetrahedra, and an edgeedge with one OCe3Gd trigonal pyramid. In the sixth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OCe3Gd trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form distorted OCe2Gd2 trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the ninth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form distorted OCe2Gd2 trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with five OCe2Gd2 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the tenth O2- site, O2- is bonded to one Gd3+ and three Ce4+ atoms to form distorted OCe3Gd trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with four OCe2Gd2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ce4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ce4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with six OCeGd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with six OCeGd3 tetrahedra, corners with five OCe2Gd2 trigonal pyramids, and edges with six OCeGd3 tetrahedra.

36 MATERIALS SCIENCE↗