Materials Data on Sm6Th4O17 by Materials Project
Th4Sm6O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.56 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.55 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.84 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.54 Å. There are six 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 2.36–2.61 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 2.22–2.39 Å. In the third 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 2.23–2.37 Å. In the fourth 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 2.36–2.62 Å. In the fifth 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 2.22–2.37 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are four shorter (2.37 Å) and three longer (2.59 Å) Sm–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Sm3+ atoms. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Th4+ and three equivalent Sm3+ atoms to form OSm3Th tetrahedra that share corners with thirteen OTh4 tetrahedra and edges with six OSm4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with three equivalent OSm3Th tetrahedra. In the seventeenth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form OSmTh3 tetrahedra that share corners with fifteen OTh4 tetrahedra and edges with six OSm3Th 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:
- 1282825
- Report Number(s):
- mp-675749
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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