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Title: Materials Data on ThH10N4O17 by Materials Project

Abstract

ThN4H6O15(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen water molecules and eight ThN4H6O15 clusters. In each ThN4H6O15 cluster, Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.64 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and two equivalent H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-762082
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; ThH10N4O17; H-N-O-Th
OSTI Identifier:
1292441
DOI:
10.17188/1292441

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ThH10N4O17 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1292441.
Persson, Kristin, & Project, Materials. Materials Data on ThH10N4O17 by Materials Project. United States. doi:10.17188/1292441.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on ThH10N4O17 by Materials Project". United States. doi:10.17188/1292441. https://www.osti.gov/servlets/purl/1292441. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1292441,
title = {Materials Data on ThH10N4O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ThN4H6O15(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen water molecules and eight ThN4H6O15 clusters. In each ThN4H6O15 cluster, Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.64 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and two equivalent H1+ atoms.},
doi = {10.17188/1292441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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