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Title: Materials Data on K5Nb(CN)8 by Materials Project

Abstract

NbK5(CN)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of two columbium molecules and one K5(CN)8 framework. In the K5(CN)8 framework, 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 a spread of K–N bond distances ranging from 2.88–3.25 Å. In the second K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. All K–N bond lengths are 2.86 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.75+ atom.

Publication Date:
Other Number(s):
mp-569711
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; K5Nb(CN)8; C-K-N-Nb
OSTI Identifier:
1275228
DOI:
10.17188/1275228

Citation Formats

The Materials Project. Materials Data on K5Nb(CN)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275228.
The Materials Project. Materials Data on K5Nb(CN)8 by Materials Project. United States. doi:10.17188/1275228.
The Materials Project. 2020. "Materials Data on K5Nb(CN)8 by Materials Project". United States. doi:10.17188/1275228. https://www.osti.gov/servlets/purl/1275228. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275228,
title = {Materials Data on K5Nb(CN)8 by Materials Project},
author = {The Materials Project},
abstractNote = {NbK5(CN)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of two columbium molecules and one K5(CN)8 framework. In the K5(CN)8 framework, 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 a spread of K–N bond distances ranging from 2.88–3.25 Å. In the second K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. All K–N bond lengths are 2.86 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.75+ atom.},
doi = {10.17188/1275228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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