U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TcS2 by Materials Project
Abstract
TcS2 is Molybdenite-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TcS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six S2- atoms to form edge-sharing TcS6 octahedra. There are a spread of Tc–S bond distances ranging from 2.34–2.47 Å. In the second Tc4+ site, Tc4+ is bonded to six S2- atoms to form distorted edge-sharing TcS6 octahedra. There are a spread of Tc–S bond distances ranging from 2.31–2.52 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Tc4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Tc4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tc4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Tc4+ atoms.
- Publication Date:
- Other Number(s):
- mp-9481
- 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; S-Tc; TcS2; crystal structure
- OSTI Identifier:
- 1313272
- DOI:
- https://doi.org/10.17188/1313272
Citation Formats
Materials Data on TcS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313272.
Materials Data on TcS2 by Materials Project. United States. doi:https://doi.org/10.17188/1313272
2020.
"Materials Data on TcS2 by Materials Project". United States. doi:https://doi.org/10.17188/1313272. https://www.osti.gov/servlets/purl/1313272. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1313272,
title = {Materials Data on TcS2 by Materials Project},
abstractNote = {TcS2 is Molybdenite-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TcS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six S2- atoms to form edge-sharing TcS6 octahedra. There are a spread of Tc–S bond distances ranging from 2.34–2.47 Å. In the second Tc4+ site, Tc4+ is bonded to six S2- atoms to form distorted edge-sharing TcS6 octahedra. There are a spread of Tc–S bond distances ranging from 2.31–2.52 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Tc4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Tc4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tc4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Tc4+ atoms.},
doi = {10.17188/1313272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}