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Title: Materials Data on Th(PO3)4 by Materials Project

Abstract

Th(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.50 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one 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 bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+more » atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1202718
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; Th(PO3)4; O-P-Th
OSTI Identifier:
1662894
DOI:
https://doi.org/10.17188/1662894

Citation Formats

The Materials Project. Materials Data on Th(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662894.
The Materials Project. Materials Data on Th(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662894
The Materials Project. 2020. "Materials Data on Th(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662894. https://www.osti.gov/servlets/purl/1662894. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662894,
title = {Materials Data on Th(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Th(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.50 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one 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 bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.},
doi = {10.17188/1662894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}