U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mo3S4 by Materials Project
Abstract
Mo3S4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mo3S4 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.26–2.42 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.30 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.
- Publication Date:
- Other Number(s):
- mp-1181164
- 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; Mo-S; Mo3S4; crystal structure
- OSTI Identifier:
- 1697429
- DOI:
- https://doi.org/10.17188/1697429
Citation Formats
Materials Data on Mo3S4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1697429.
Materials Data on Mo3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1697429
2019.
"Materials Data on Mo3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1697429. https://www.osti.gov/servlets/purl/1697429. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1697429,
title = {Materials Data on Mo3S4 by Materials Project},
abstractNote = {Mo3S4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mo3S4 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.26–2.42 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.30 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.},
doi = {10.17188/1697429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 10 23:00:00 EST 2019},
month = {Thu Jan 10 23:00:00 EST 2019}
}