U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSeO4 by Materials Project
Abstract
CaSeO4 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.63 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.
- Publication Date:
- Other Number(s):
- mp-1190360
- 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-O-Se; CaSeO4; crystal structure
- OSTI Identifier:
- 1738248
- DOI:
- https://doi.org/10.17188/1738248
Citation Formats
Materials Data on CaSeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738248.
Materials Data on CaSeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1738248
2020.
"Materials Data on CaSeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1738248. https://www.osti.gov/servlets/purl/1738248. Pub date:Sat May 09 04:00:00 UTC 2020
@article{osti_1738248,
title = {Materials Data on CaSeO4 by Materials Project},
abstractNote = {CaSeO4 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.63 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.},
doi = {10.17188/1738248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}