U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2H2Se(IO5)2 by Materials Project
Abstract
K2H2Se(O5I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Se6+, and one I5+ atom. The O–I bond length is 2.46 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197713
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2H2Se(IO5)2; H-I-K-O-Se
- OSTI Identifier:
- 1733206
- DOI:
- https://doi.org/10.17188/1733206
Citation Formats
The Materials Project. Materials Data on K2H2Se(IO5)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1733206.
The Materials Project. Materials Data on K2H2Se(IO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733206
The Materials Project. 2019.
"Materials Data on K2H2Se(IO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733206. https://www.osti.gov/servlets/purl/1733206. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733206,
title = {Materials Data on K2H2Se(IO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2H2Se(O5I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Se6+, and one I5+ atom. The O–I bond length is 2.46 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.97 Å. I5+ is bonded in a 6-coordinate geometry to four O2- atoms.},
doi = {10.17188/1733206},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}