U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNaH12CO9 by Materials Project
Abstract
KNaCH12O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KNaCH12O9 sheet oriented in the (1, 0, 0) direction. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three equivalent NaO6 octahedra and an edgeedge with one KO6 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. There are a spread of K–O bond distances ranging from 2.71–2.90 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent KO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+more »
- Publication Date:
- Other Number(s):
- mp-1200546
- 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; C-H-K-Na-O; KNaH12CO9; crystal structure
- OSTI Identifier:
- 1711594
- DOI:
- https://doi.org/10.17188/1711594
Citation Formats
Materials Data on KNaH12CO9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1711594.
Materials Data on KNaH12CO9 by Materials Project. United States. doi:https://doi.org/10.17188/1711594
2019.
"Materials Data on KNaH12CO9 by Materials Project". United States. doi:https://doi.org/10.17188/1711594. https://www.osti.gov/servlets/purl/1711594. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1711594,
title = {Materials Data on KNaH12CO9 by Materials Project},
abstractNote = {KNaCH12O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KNaCH12O9 sheet oriented in the (1, 0, 0) direction. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three equivalent NaO6 octahedra and an edgeedge with one KO6 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. There are a spread of K–O bond distances ranging from 2.71–2.90 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent KO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},
doi = {10.17188/1711594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}