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Title: Materials Data on Th2BPO8 by Materials Project

Abstract

Th2BPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.80 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.84 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distortedmore » single-bond geometry to three Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204611
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; Th2BPO8; B-O-P-Th
OSTI Identifier:
1712125
DOI:
https://doi.org/10.17188/1712125

Citation Formats

The Materials Project. Materials Data on Th2BPO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712125.
The Materials Project. Materials Data on Th2BPO8 by Materials Project. United States. doi:https://doi.org/10.17188/1712125
The Materials Project. 2020. "Materials Data on Th2BPO8 by Materials Project". United States. doi:https://doi.org/10.17188/1712125. https://www.osti.gov/servlets/purl/1712125. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1712125,
title = {Materials Data on Th2BPO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2BPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.80 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.84 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom.},
doi = {10.17188/1712125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}