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Title: Materials Data on Th2P3NO12 by Materials Project

Abstract

(Th2(PO4)3)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Th2(PO4)3 framework. In the Th2(PO4)3 framework, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six 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 single-bond geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one P5+more » atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199076
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; Th2P3NO12; N-O-P-Th
OSTI Identifier:
1674858
DOI:
https://doi.org/10.17188/1674858

Citation Formats

The Materials Project. Materials Data on Th2P3NO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674858.
The Materials Project. Materials Data on Th2P3NO12 by Materials Project. United States. doi:https://doi.org/10.17188/1674858
The Materials Project. 2020. "Materials Data on Th2P3NO12 by Materials Project". United States. doi:https://doi.org/10.17188/1674858. https://www.osti.gov/servlets/purl/1674858. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1674858,
title = {Materials Data on Th2P3NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {(Th2(PO4)3)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Th2(PO4)3 framework. In the Th2(PO4)3 framework, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six 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 single-bond geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom.},
doi = {10.17188/1674858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}