Materials Data on K5H(CN2)2 by Materials Project
Abstract
K5H(CN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to four equivalent N3- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.82–2.95 Å. The K–H bond length is 2.85 Å. In the second K1+ site, K1+ is bonded to four equivalent N3- and two equivalent H1+ atoms to form corner-sharing KH2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–N bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.81 Å) K–H bond lengths. C3+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five K1+ and one C3+ atom. H1+ is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-777297
- 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; K5H(CN2)2; C-H-K-N
- OSTI Identifier:
- 1305021
- DOI:
- https://doi.org/10.17188/1305021
Citation Formats
The Materials Project. Materials Data on K5H(CN2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305021.
The Materials Project. Materials Data on K5H(CN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1305021
The Materials Project. 2020.
"Materials Data on K5H(CN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1305021. https://www.osti.gov/servlets/purl/1305021. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305021,
title = {Materials Data on K5H(CN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K5H(CN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to four equivalent N3- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.82–2.95 Å. The K–H bond length is 2.85 Å. In the second K1+ site, K1+ is bonded to four equivalent N3- and two equivalent H1+ atoms to form corner-sharing KH2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–N bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.81 Å) K–H bond lengths. C3+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five K1+ and one C3+ atom. H1+ is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1305021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}