Materials Data on Sm4Th3O12 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1679595· OSTI ID:1679595

Th3Sm4O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three 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 2.37–2.54 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 2.36–2.86 Å. There are four inequivalent Sm3+ sites. In the first 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 2.21–2.40 Å. In the second 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 third 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. In the fourth 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 2.22–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three equivalent Sm3+ atoms to form OSm3Th tetrahedra that share corners with thirteen OSm3Th tetrahedra and edges with six OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm3Th tetrahedra and edges with six OSmTh3 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm3Th tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with thirteen OTh4 tetrahedra and edges with six OSmTh3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Sm3+ atoms. In the seventh O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form a mixture of corner and edge-sharing OSmTh3 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSm4 tetrahedra. In the twelfth 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: 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: 1679595
• Report Number(s): mp-1101415
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sm-Th
Sm4Th3O12
crystal structure