Materials Data on Ce5Dy2O13 by Materials Project

Dataset · Sat Jul 12 04:00:00 EDT 2014

DOI:https://doi.org/10.17188/1289125· OSTI ID:1289125

Dy2Ce5O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five O2- atoms to form corner-sharing DyO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.13–2.34 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.54 Å. There are five 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 2.33–2.45 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 2.33–2.44 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 2.33–2.44 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 2.33–2.43 Å. 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 2.31–2.76 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with thirteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the second O2- site, O2- is bonded to one Dy3+ and three equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra. In the third O2- site, O2- is bonded to three equivalent Dy3+ and one Ce4+ atom to form OCeDy3 tetrahedra that share corners with ten OCe4 tetrahedra and edges with three equivalent OCe3Dy tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeDy3 tetrahedra and edges with six OCe3Dy tetrahedra. In the sixth O2- site, O2- is bonded to one Dy3+ and three equivalent Ce4+ atoms to form OCe3Dy tetrahedra that share corners with twelve OCe3Dy tetrahedra and edges with six OCeDy3 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeDy3 tetrahedra and edges with six OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing 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 four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Ce4+ atom.

• 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: 1289125
• Report Number(s): mp-753763
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Dy-O
Ce5Dy2O13
crystal structure