U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-28584
- 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; Cu-I-Tl; Tl2CuI3; crystal structure
- OSTI Identifier:
- 1202683
- DOI:
- https://doi.org/10.17188/1202683
Citation Formats
Materials Data on Tl2CuI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202683.
Materials Data on Tl2CuI3 by Materials Project. United States. doi:https://doi.org/10.17188/1202683
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},
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}
}