Materials Data on KC(NO2)3 by Materials Project

doi:10.17188/1281707

Title: Materials Data on KC(NO2)3 by Materials Project

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Abstract

K(NO2)3C crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-669555

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; KC(NO2)3; C-K-N-O

OSTI Identifier:: 1281707

DOI:: https://doi.org/10.17188/1281707

Citation Formats


                    The Materials Project. Materials Data on KC(NO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281707.

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                    The Materials Project. Materials Data on KC(NO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281707

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                    The Materials Project. 2020.  
"Materials Data on KC(NO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281707.  https://www.osti.gov/servlets/purl/1281707. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281707,

  title        = {Materials Data on KC(NO2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K(NO2)3C crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.},

  doi          = {10.17188/1281707},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281707

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