U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KH3(SeO3)2 by Materials Project
Abstract
KH3(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-706579
- 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; H-K-O-Se; KH3(SeO3)2; crystal structure
- OSTI Identifier:
- 1286214
- DOI:
- https://doi.org/10.17188/1286214
Citation Formats
Materials Data on KH3(SeO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286214.
Materials Data on KH3(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286214
2020.
"Materials Data on KH3(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286214. https://www.osti.gov/servlets/purl/1286214. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286214,
title = {Materials Data on KH3(SeO3)2 by Materials Project},
abstractNote = {KH3(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.},
doi = {10.17188/1286214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}