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Title: Materials Data on K3Si6H6N11 by Materials Project

Abstract

K3Si6N11H6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.92 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are two shorter (2.97 Å) and six longer (3.38 Å) K–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Si4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four K1+ and two equivalent Si4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.

Publication Date:
Other Number(s):
mp-1212001
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; K3Si6H6N11; H-K-N-Si
OSTI Identifier:
1662604
DOI:
https://doi.org/10.17188/1662604

Citation Formats

The Materials Project. Materials Data on K3Si6H6N11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662604.
The Materials Project. Materials Data on K3Si6H6N11 by Materials Project. United States. doi:https://doi.org/10.17188/1662604
The Materials Project. 2020. "Materials Data on K3Si6H6N11 by Materials Project". United States. doi:https://doi.org/10.17188/1662604. https://www.osti.gov/servlets/purl/1662604. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662604,
title = {Materials Data on K3Si6H6N11 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Si6N11H6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.92 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are two shorter (2.97 Å) and six longer (3.38 Å) K–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Si4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four K1+ and two equivalent Si4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1662604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}