U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSnS3 by Materials Project
Abstract
CaSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.
- Publication Date:
- Other Number(s):
- mp-866811
- 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; Ca-S-Sn; CaSnS3; crystal structure
- OSTI Identifier:
- 1311691
- DOI:
- https://doi.org/10.17188/1311691
Citation Formats
Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311691.
Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311691
2020.
"Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311691. https://www.osti.gov/servlets/purl/1311691. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1311691,
title = {Materials Data on CaSnS3 by Materials Project},
abstractNote = {CaSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.},
doi = {10.17188/1311691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}