U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBaVO4 by Materials Project
Abstract
KBaVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.40 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one V5+ atom.
- Publication Date:
- Other Number(s):
- mp-18892
- 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; Ba-K-O-V; KBaVO4; crystal structure
- OSTI Identifier:
- 1193594
- DOI:
- https://doi.org/10.17188/1193594
Citation Formats
Materials Data on KBaVO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193594.
Materials Data on KBaVO4 by Materials Project. United States. doi:https://doi.org/10.17188/1193594
2020.
"Materials Data on KBaVO4 by Materials Project". United States. doi:https://doi.org/10.17188/1193594. https://www.osti.gov/servlets/purl/1193594. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1193594,
title = {Materials Data on KBaVO4 by Materials Project},
abstractNote = {KBaVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.40 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one V5+ atom.},
doi = {10.17188/1193594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}