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Title: Materials Data on KH3CN by Materials Project

Abstract

KNH3C crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ethyne molecules and one KNH3 sheet oriented in the (1, 0, 0) direction. In the KNH3 sheet, K1+ is bonded in a 3-coordinate geometry to two equivalent N3- and four H+0.33- atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and three H+0.33- atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom.

Publication Date:
Other Number(s):
mp-1191654
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; KH3CN; C-H-K-N
OSTI Identifier:
1705539
DOI:
https://doi.org/10.17188/1705539

Citation Formats

The Materials Project. Materials Data on KH3CN by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705539.
The Materials Project. Materials Data on KH3CN by Materials Project. United States. doi:https://doi.org/10.17188/1705539
The Materials Project. 2019. "Materials Data on KH3CN by Materials Project". United States. doi:https://doi.org/10.17188/1705539. https://www.osti.gov/servlets/purl/1705539. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1705539,
title = {Materials Data on KH3CN by Materials Project},
author = {The Materials Project},
abstractNote = {KNH3C crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ethyne molecules and one KNH3 sheet oriented in the (1, 0, 0) direction. In the KNH3 sheet, K1+ is bonded in a 3-coordinate geometry to two equivalent N3- and four H+0.33- atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and three H+0.33- atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom.},
doi = {10.17188/1705539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}