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Title: Materials Data on KHCN4O5 by Materials Project

Abstract

(KCN2O5)2N2(NH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one KCN2O5 framework. In the KCN2O5 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometrymore » to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211566
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; KHCN4O5; C-H-K-N-O
OSTI Identifier:
1681027
DOI:
https://doi.org/10.17188/1681027

Citation Formats

The Materials Project. Materials Data on KHCN4O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681027.
The Materials Project. Materials Data on KHCN4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1681027
The Materials Project. 2020. "Materials Data on KHCN4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1681027. https://www.osti.gov/servlets/purl/1681027. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681027,
title = {Materials Data on KHCN4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {(KCN2O5)2N2(NH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one KCN2O5 framework. In the KCN2O5 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.},
doi = {10.17188/1681027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}