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Title: Materials Data on Tl2AgI3 by Materials Project

Abstract

AgTl2I3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent I1- atoms to form face-sharing AgI6 octahedra. All Ag–I bond lengths are 3.16 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted face-sharing AgI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.92 Å) Ag–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 3.45–4.03 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ag1+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in an octahedral geometry to six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to two Ag1+ and five equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-29012
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; Tl2AgI3; Ag-I-Tl
OSTI Identifier:
1203061
DOI:
https://doi.org/10.17188/1203061

Citation Formats

The Materials Project. Materials Data on Tl2AgI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203061.
The Materials Project. Materials Data on Tl2AgI3 by Materials Project. United States. doi:https://doi.org/10.17188/1203061
The Materials Project. 2020. "Materials Data on Tl2AgI3 by Materials Project". United States. doi:https://doi.org/10.17188/1203061. https://www.osti.gov/servlets/purl/1203061. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1203061,
title = {Materials Data on Tl2AgI3 by Materials Project},
author = {The Materials Project},
abstractNote = {AgTl2I3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent I1- atoms to form face-sharing AgI6 octahedra. All Ag–I bond lengths are 3.16 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted face-sharing AgI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.92 Å) Ag–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 3.45–4.03 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ag1+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in an octahedral geometry to six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to two Ag1+ and five equivalent Tl1+ atoms.},
doi = {10.17188/1203061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}