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Title: Materials Data on KCN by Materials Project

Abstract

KCN crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.96–3.19 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.33 Å. In the fourth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.93–3.21 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to onemore » N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1223490
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; KCN; C-K-N
OSTI Identifier:
1685791
DOI:
10.17188/1685791

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685791.
Persson, Kristin, & Project, Materials. Materials Data on KCN by Materials Project. United States. doi:10.17188/1685791.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCN by Materials Project". United States. doi:10.17188/1685791. https://www.osti.gov/servlets/purl/1685791. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685791,
title = {Materials Data on KCN by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCN crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.96–3.19 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.33 Å. In the fourth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.93–3.21 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.},
doi = {10.17188/1685791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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