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Title: Materials Data on TlPO3 by Materials Project

Abstract

TlPO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.31 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556932
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; TlPO3; O-P-Tl
OSTI Identifier:
1269615
DOI:
10.17188/1269615

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlPO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269615.
Persson, Kristin, & Project, Materials. Materials Data on TlPO3 by Materials Project. United States. doi:10.17188/1269615.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlPO3 by Materials Project". United States. doi:10.17188/1269615. https://www.osti.gov/servlets/purl/1269615. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269615,
title = {Materials Data on TlPO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlPO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.31 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1269615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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