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Title: Materials Data on KH(CN2)3 by Materials Project

Abstract

KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33-more » is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- atom.« less

Publication Date:
Other Number(s):
mp-696886
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; KH(CN2)3; C-H-K-N
OSTI Identifier:
1285063
DOI:
10.17188/1285063

Citation Formats

The Materials Project. Materials Data on KH(CN2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285063.
The Materials Project. Materials Data on KH(CN2)3 by Materials Project. United States. doi:10.17188/1285063.
The Materials Project. 2020. "Materials Data on KH(CN2)3 by Materials Project". United States. doi:10.17188/1285063. https://www.osti.gov/servlets/purl/1285063. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1285063,
title = {Materials Data on KH(CN2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- atom.},
doi = {10.17188/1285063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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