skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777297
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K5H(CN2)2; C-H-K-N
OSTI Identifier:
1305021
DOI:
10.17188/1305021

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5H(CN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305021.
Persson, Kristin, & Project, Materials. Materials Data on K5H(CN2)2 by Materials Project. United States. doi:10.17188/1305021.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K5H(CN2)2 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

Dataset:

Save / Share: