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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2Y2O7 by Materials Project

Ce2Y2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two 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 2.29–2.64 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 2.31–2.44 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form distorted OCeY3 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with four OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCeY3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Y2O15 by Materials Project

Ce6Y2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 2.30–2.46 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.29–2.34 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 2.28–2.52 Å. In the fourth 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 2.31–2.51 Å. In the fifth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.25–2.37 Å. In the sixth 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 2.30–2.51 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fourth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 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 three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OCe2Y2 tetrahedra. In the ninth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the twelfth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y 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 three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Y2O11 by Materials Project

Ce4Y2O11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two 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 2.29–2.48 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 2.33–2.40 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form distorted OCe2Y2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with six 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 OCe4 tetrahedra that share corners with sixteen OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh 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 Ce4YO9 by Materials Project

Ce4YO9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two 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 2.32–2.65 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.33 Å. There are five 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 OCe3Y trigonal pyramid, edges with four equivalent OCe4 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form distorted OCe3Y trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, and edges with four OCe4 tetrahedra. In the third 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 equivalent OCe3Y trigonal pyramids, and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with nine OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, edges with four OCe2Y2 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.75+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with six OCe2Y2 tetrahedra, corners with eight equivalent OCe3Y trigonal pyramids, and edges with four equivalent OCe3Y tetrahedra.

36 MATERIALS SCIENCE↗