Materials Data on Ce5Sm2O13 by Materials Project
Sm2Ce5O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.56 Å. In the second Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.19–2.38 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 2.32–2.44 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 2.33–2.46 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 2.32–2.46 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 2.29–2.75 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three equivalent Ce4+ atoms to form OCe3Sm tetrahedra that share corners with thirteen OCe3Sm tetrahedra and edges with three equivalent OCe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Ce4+ atom. In the third O2- site, O2- is bonded to one Sm3+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Sm tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ce4+ atom to form OCeSm3 tetrahedra that share corners with thirteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with thirteen OCe3Sm tetrahedra and edges with three equivalent OCeSm3 tetrahedra. 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 OCe3Sm 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 OCe3Sm 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 four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1289136
- Report Number(s):
- mp-753792
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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