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Title: Materials Data on Tl2CuI3 by Materials Project

Abstract

CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28584
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; Tl2CuI3; Cu-I-Tl
OSTI Identifier:
1202683
DOI:
https://doi.org/10.17188/1202683

Citation Formats

The Materials Project. Materials Data on Tl2CuI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202683.
The Materials Project. Materials Data on Tl2CuI3 by Materials Project. United States. doi:https://doi.org/10.17188/1202683
The Materials Project. 2020. "Materials Data on Tl2CuI3 by Materials Project". United States. doi:https://doi.org/10.17188/1202683. https://www.osti.gov/servlets/purl/1202683. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1202683,
title = {Materials Data on Tl2CuI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.},
doi = {10.17188/1202683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}