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Title: Materials Data on Y2Th8O19 by Materials Project

Abstract

Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 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 2.35–2.46 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 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.40 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.39 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.48 Å. There are ten 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+ atomsmore » 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 equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OY2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OY2Th2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OY2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1173030
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y2Th8O19; O-Th-Y
OSTI Identifier:
1758316
DOI:
https://doi.org/10.17188/1758316

Citation Formats

The Materials Project. Materials Data on Y2Th8O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758316.
The Materials Project. Materials Data on Y2Th8O19 by Materials Project. United States. doi:https://doi.org/10.17188/1758316
The Materials Project. 2020. "Materials Data on Y2Th8O19 by Materials Project". United States. doi:https://doi.org/10.17188/1758316. https://www.osti.gov/servlets/purl/1758316. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758316,
title = {Materials Data on Y2Th8O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 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 2.35–2.46 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 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.40 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.39 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.48 Å. There are ten 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 equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OY2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OY2Th2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OY2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.},
doi = {10.17188/1758316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}