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Title: 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 » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1007637
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; KNaH2; H-K-Na
OSTI Identifier:
1324706
DOI:
https://doi.org/10.17188/1324706

Citation Formats

The Materials Project. Materials Data on KNaH2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1324706.
The Materials Project. Materials Data on KNaH2 by Materials Project. United States. doi:https://doi.org/10.17188/1324706
The Materials Project. 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},
author = {The 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}
}