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Title: Materials Data on Sm2Th3O9 by Materials Project

Abstract

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,more » 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.« less

Publication Date:
Other Number(s):
mp-675813
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sm2Th3O9; O-Sm-Th
OSTI Identifier:
1282855
DOI:
https://doi.org/10.17188/1282855

Citation Formats

The Materials Project. Materials Data on Sm2Th3O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282855.
The Materials Project. Materials Data on Sm2Th3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1282855
The Materials Project. 2020. "Materials Data on Sm2Th3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1282855. https://www.osti.gov/servlets/purl/1282855. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1282855,
title = {Materials Data on Sm2Th3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1282855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}