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Title: Materials Data on TlNO3 by Materials Project

Abstract

TlNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.32 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.55 Å. There are three 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 1.25–1.28 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 1.26–1.28 Å. In the third 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 1.26–1.28 Å. There are nine inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557704
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; TlNO3; N-O-Tl
OSTI Identifier:
1269966
DOI:
10.17188/1269966

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269966.
Persson, Kristin, & Project, Materials. Materials Data on TlNO3 by Materials Project. United States. doi:10.17188/1269966.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlNO3 by Materials Project". United States. doi:10.17188/1269966. https://www.osti.gov/servlets/purl/1269966. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269966,
title = {Materials Data on TlNO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.32 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.55 Å. There are three 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 1.25–1.28 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 1.26–1.28 Å. In the third 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 1.26–1.28 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom.},
doi = {10.17188/1269966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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