Materials Data on K3Co(CN)6 by Materials Project

doi:10.17188/1283654

Title: Materials Data on K3Co(CN)6 by Materials Project

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Abstract

K3Co(CN)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of eight cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are seven 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 2.92–3.05 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.03 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.10 Å. In the fourth 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 2.91–3.20 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.76–3.32 Å. In the sixth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.04 Å.more »« less

Publication Date:: Wed Apr 29 04:00:00 UTC 2020

Other Number(s):: mp-680493

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Co-K-N; K3Co(CN)6; crystal structure

OSTI Identifier:: 1283654

DOI:: https://doi.org/10.17188/1283654

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                    Materials Data on K3Co(CN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283654.

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                    Materials Data on K3Co(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283654

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                    2020.  
"Materials Data on K3Co(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283654.  https://www.osti.gov/servlets/purl/1283654. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1283654,

  title        = {Materials Data on K3Co(CN)6 by Materials Project},

  
  abstractNote = {K3Co(CN)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of eight cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are seven 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 2.92–3.05 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.03 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.10 Å. In the fourth 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 2.91–3.20 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.76–3.32 Å. In the sixth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.04 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.81–3.47 Å. There are twelve inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the seventh C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the ninth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the tenth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the eleventh C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the twelfth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.33+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C+2.33+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom.},

  doi          = {10.17188/1283654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 04:00:00 UTC 2020},

  month        = {Wed Apr 29 04:00:00 UTC 2020}

}

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