U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2TiS3 by Materials Project
Abstract
K2TiS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.65 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SK4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 31–48°.
- Publication Date:
- Other Number(s):
- mp-28766
- 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; K-S-Ti; K2TiS3; crystal structure
- OSTI Identifier:
- 1202822
- DOI:
- https://doi.org/10.17188/1202822
Citation Formats
Materials Data on K2TiS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202822.
Materials Data on K2TiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1202822
2020.
"Materials Data on K2TiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1202822. https://www.osti.gov/servlets/purl/1202822. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202822,
title = {Materials Data on K2TiS3 by Materials Project},
abstractNote = {K2TiS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.65 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SK4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 31–48°.},
doi = {10.17188/1202822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}