U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mo2S3 by Materials Project
Abstract
Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1627
- 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; Mo2S3; crystal structure
- OSTI Identifier:
- 1191749
- DOI:
- https://doi.org/10.17188/1191749
Citation Formats
Materials Data on Mo2S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191749.
Materials Data on Mo2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1191749
2020.
"Materials Data on Mo2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1191749. https://www.osti.gov/servlets/purl/1191749. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191749,
title = {Materials Data on Mo2S3 by Materials Project},
abstractNote = {Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.},
doi = {10.17188/1191749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}