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Title: Materials Data on Th3TlF13 by Materials Project

Abstract

Th3TlF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.49 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.50 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.86–3.46 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+more » atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Th4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1194755
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; Th3TlF13; F-Th-Tl
OSTI Identifier:
1651458
DOI:
https://doi.org/10.17188/1651458

Citation Formats

The Materials Project. Materials Data on Th3TlF13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651458.
The Materials Project. Materials Data on Th3TlF13 by Materials Project. United States. doi:https://doi.org/10.17188/1651458
The Materials Project. 2019. "Materials Data on Th3TlF13 by Materials Project". United States. doi:https://doi.org/10.17188/1651458. https://www.osti.gov/servlets/purl/1651458. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651458,
title = {Materials Data on Th3TlF13 by Materials Project},
author = {The Materials Project},
abstractNote = {Th3TlF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.49 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.50 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.86–3.46 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Th4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ and one Tl1+ atom.},
doi = {10.17188/1651458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}