Materials Data on Ce5Gd2O13 by Materials Project

Dataset · Sat Feb 15 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1288898· OSTI ID:1288898

Gd2Ce5O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first 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 2.30–2.55 Å. In the second Gd3+ site, Gd3+ is bonded to five O2- atoms to form corner-sharing GdO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.15–2.36 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 2.33–2.43 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 2.33–2.45 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 2.32–2.44 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 2.31–2.74 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Ce4+ atom. In the third O2- site, O2- is bonded to one Gd3+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCe4 tetrahedra and edges with three equivalent OCe3Gd tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to one Gd3+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 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: 1288898
• Report Number(s): mp-753088
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Gd-O
Ce5Gd2O13
crystal structure