U.S. Department of EnergyOffice of Scientific and Technical Information
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
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ag-I-Tl; Tl2AgI3; crystal structure
- OSTI Identifier:
- 1203061
- DOI:
- https://doi.org/10.17188/1203061
Citation Formats
Materials Data on Tl2AgI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203061.
Materials Data on Tl2AgI3 by Materials Project. United States. doi:https://doi.org/10.17188/1203061
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},
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}
}