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Title: Materials Data on Cs2TlHCl5 by Materials Project

Abstract

Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1213821
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; Cs2TlHCl5; Cl-Cs-H-Tl
OSTI Identifier:
1748842
DOI:
https://doi.org/10.17188/1748842

Citation Formats

The Materials Project. Materials Data on Cs2TlHCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748842.
The Materials Project. Materials Data on Cs2TlHCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1748842
The Materials Project. 2020. "Materials Data on Cs2TlHCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1748842. https://www.osti.gov/servlets/purl/1748842. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748842,
title = {Materials Data on Cs2TlHCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.},
doi = {10.17188/1748842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}