Materials Data on Ce6Y2O15 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290982· OSTI ID:1290982

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1290982
• Report Number(s): mp-758094
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-O-Y
Ce6Y2O15
crystal structure