Materials Data on K5Nb(CN)8 by Materials Project

doi:10.17188/1275228

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

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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.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-569711

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; K5Nb(CN)8; C-K-N-Nb

OSTI Identifier:: 1275228

DOI:: https://doi.org/10.17188/1275228

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                    The Materials Project. Materials Data on K5Nb(CN)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275228.

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                    The Materials Project. Materials Data on K5Nb(CN)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275228

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                    The Materials Project. 2020.  
"Materials Data on K5Nb(CN)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275228.  https://www.osti.gov/servlets/purl/1275228. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@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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DOI: https://doi.org/10.17188/1275228

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