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Title: Materials Data on ThB2O5 by Materials Project

Abstract

ThB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded to eight O2- atoms to form distorted edge-sharing ThO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.35–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded inmore » a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28641
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; ThB2O5; B-O-Th
OSTI Identifier:
1202727
DOI:
https://doi.org/10.17188/1202727

Citation Formats

The Materials Project. Materials Data on ThB2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202727.
The Materials Project. Materials Data on ThB2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1202727
The Materials Project. 2020. "Materials Data on ThB2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1202727. https://www.osti.gov/servlets/purl/1202727. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202727,
title = {Materials Data on ThB2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {ThB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded to eight O2- atoms to form distorted edge-sharing ThO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.35–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom.},
doi = {10.17188/1202727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}