U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNaH2 by Materials Project
Abstract
KNaH2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.68 Å) K–H bond lengths. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent NaH6 octahedra, and edges with eight equivalent KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.68 Å) Na–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing HK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HK4Na2 octahedra. The corner-sharing octahedralmore »
- Publication Date:
- Other Number(s):
- mp-1007637
- 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-Na; KNaH2; crystal structure
- OSTI Identifier:
- 1324706
- DOI:
- https://doi.org/10.17188/1324706
Citation Formats
Materials Data on KNaH2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1324706.
Materials Data on KNaH2 by Materials Project. United States. doi:https://doi.org/10.17188/1324706
2020.
"Materials Data on KNaH2 by Materials Project". United States. doi:https://doi.org/10.17188/1324706. https://www.osti.gov/servlets/purl/1324706. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1324706,
title = {Materials Data on KNaH2 by Materials Project},
abstractNote = {KNaH2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.68 Å) K–H bond lengths. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent NaH6 octahedra, and edges with eight equivalent KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.68 Å) Na–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing HK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1324706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}