Materials Data on K4MoC4(NO2)4 by Materials Project

doi:10.17188/1740805

Title: Materials Data on K4MoC4(NO2)4 by Materials Project

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Abstract

(K2C2N2O3)2MoO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two molybdenum (iv)oxide molecules and one K2C2N2O3 framework. In the K2C2N2O3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four N+2.50- and three O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.11 Å. There are a spread of K–O bond distances ranging from 2.68–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N+2.50- and four O2- atoms. There are a spread of K–N bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.69–2.96 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1181187

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; K4MoC4(NO2)4; C-K-Mo-N-O

OSTI Identifier:: 1740805

DOI:: https://doi.org/10.17188/1740805

Citation Formats


                    The Materials Project. Materials Data on K4MoC4(NO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740805.

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                    The Materials Project. Materials Data on K4MoC4(NO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740805

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                    The Materials Project. 2020.  
"Materials Data on K4MoC4(NO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740805.  https://www.osti.gov/servlets/purl/1740805. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740805,

  title        = {Materials Data on K4MoC4(NO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(K2C2N2O3)2MoO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two molybdenum (iv)oxide molecules and one K2C2N2O3 framework. In the K2C2N2O3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four N+2.50- and three O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.11 Å. There are a spread of K–O bond distances ranging from 2.68–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N+2.50- and four O2- atoms. There are a spread of K–N bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.69–2.96 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.27 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ atoms.},

  doi          = {10.17188/1740805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740805

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