U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCu3Se2 by Materials Project
Abstract
TlCu3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu1+ and three equivalent Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-8800
- 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-Se-Tl; TlCu3Se2; crystal structure
- OSTI Identifier:
- 1312722
- DOI:
- https://doi.org/10.17188/1312722
Citation Formats
Materials Data on TlCu3Se2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312722.
Materials Data on TlCu3Se2 by Materials Project. United States. doi:https://doi.org/10.17188/1312722
2020.
"Materials Data on TlCu3Se2 by Materials Project". United States. doi:https://doi.org/10.17188/1312722. https://www.osti.gov/servlets/purl/1312722. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1312722,
title = {Materials Data on TlCu3Se2 by Materials Project},
abstractNote = {TlCu3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu1+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1312722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}