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Title: Materials Data on Tl4CrI6 by Materials Project

Abstract

CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-23391
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; Tl4CrI6; Cr-I-Tl
OSTI Identifier:
1199474
DOI:
https://doi.org/10.17188/1199474

Citation Formats

The Materials Project. Materials Data on Tl4CrI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199474.
The Materials Project. Materials Data on Tl4CrI6 by Materials Project. United States. doi:https://doi.org/10.17188/1199474
The Materials Project. 2020. "Materials Data on Tl4CrI6 by Materials Project". United States. doi:https://doi.org/10.17188/1199474. https://www.osti.gov/servlets/purl/1199474. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1199474,
title = {Materials Data on Tl4CrI6 by Materials Project},
author = {The Materials Project},
abstractNote = {CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.},
doi = {10.17188/1199474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}