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Title: Materials Data on KHCN2 by Materials Project

Abstract

KHCN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight N3- and two equivalent H1+ atoms. There are a spread of K–N bond distances ranging from 2.87–3.45 Å. There are one shorter (2.82 Å) and one longer (2.92 Å) K–H bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site,more » N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24625
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; KHCN2; C-H-K-N
OSTI Identifier:
1200170
DOI:
https://doi.org/10.17188/1200170

Citation Formats

The Materials Project. Materials Data on KHCN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200170.
The Materials Project. Materials Data on KHCN2 by Materials Project. United States. doi:https://doi.org/10.17188/1200170
The Materials Project. 2020. "Materials Data on KHCN2 by Materials Project". United States. doi:https://doi.org/10.17188/1200170. https://www.osti.gov/servlets/purl/1200170. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1200170,
title = {Materials Data on KHCN2 by Materials Project},
author = {The Materials Project},
abstractNote = {KHCN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight N3- and two equivalent H1+ atoms. There are a spread of K–N bond distances ranging from 2.87–3.45 Å. There are one shorter (2.82 Å) and one longer (2.92 Å) K–H bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom.},
doi = {10.17188/1200170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}