Materials Data on Sm2Th3O9 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282855· OSTI ID:1282855

Th3Sm2O9 crystallizes in the triclinic P1 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 2.35–2.53 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 2.38–2.48 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 2.35–2.53 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 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: 1282855
• Report Number(s): mp-675813
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sm-Th
Sm2Th3O9
crystal structure