Materials Data on KCN3O2 by Materials Project

doi:10.17188/1270597

Title: Materials Data on KCN3O2 by Materials Project

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Abstract

KCN3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four N+0.33- and five O2- atoms. There are a spread of K–N bond distances ranging from 2.89–3.16 Å. There are a spread of K–O bond distances ranging from 2.98–3.22 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. The N–N bond length is 1.35 Å. Both N–O bond lengths are 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-558995

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; KCN3O2; C-K-N-O

OSTI Identifier:: 1270597

DOI:: https://doi.org/10.17188/1270597

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                    The Materials Project. Materials Data on KCN3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270597.

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                    The Materials Project. Materials Data on KCN3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270597

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                    The Materials Project. 2020.  
"Materials Data on KCN3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270597.  https://www.osti.gov/servlets/purl/1270597. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270597,

  title        = {Materials Data on KCN3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCN3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four N+0.33- and five O2- atoms. There are a spread of K–N bond distances ranging from 2.89–3.16 Å. There are a spread of K–O bond distances ranging from 2.98–3.22 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. The N–N bond length is 1.35 Å. Both N–O bond lengths are 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N+0.33- atom.},

  doi          = {10.17188/1270597},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270597

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