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Title: Materials Data on TlCuCl3 by Materials Project

Abstract

TlCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.27–3.14 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.10–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ and two equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-1105457
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; TlCuCl3; Cl-Cu-Tl
OSTI Identifier:
1722297
DOI:
https://doi.org/10.17188/1722297

Citation Formats

The Materials Project. Materials Data on TlCuCl3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1722297.
The Materials Project. Materials Data on TlCuCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1722297
The Materials Project. 2018. "Materials Data on TlCuCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1722297. https://www.osti.gov/servlets/purl/1722297. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1722297,
title = {Materials Data on TlCuCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.27–3.14 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.10–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1722297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}