U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaPS3 by Materials Project
Abstract
CaPS3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c 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 2.89–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom.
- Publication Date:
- Other Number(s):
- mp-9789
- 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-P-S; CaPS3; crystal structure
- OSTI Identifier:
- 1316023
- DOI:
- https://doi.org/10.17188/1316023
Citation Formats
Materials Data on CaPS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316023.
Materials Data on CaPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1316023
2020.
"Materials Data on CaPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1316023. https://www.osti.gov/servlets/purl/1316023. Pub date:Fri Jul 17 20:00:00 EDT 2020
@article{osti_1316023,
title = {Materials Data on CaPS3 by Materials Project},
abstractNote = {CaPS3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c 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 2.89–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom.},
doi = {10.17188/1316023},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}