Materials Data on K4MoC4(N2O)2 by Materials Project

doi:10.17188/1708044

Title: Materials Data on K4MoC4(N2O)2 by Materials Project

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Abstract

K4MoC4(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.80–3.14 Å. There are one shorter (2.63 Å) and one longer (2.93 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to three N3- and one O2- atom to form distorted corner-sharing KN3O tetrahedra. There are a spread of K–N bond distances ranging from 2.80–2.91 Å. The K–O bond length is 2.60 Å. Mo6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.87 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+1.50+ atom.more »« less

Publication Date:: 2019-04-18

Other Number(s):: mp-1212303

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-K-Mo-N-O; K4MoC4(N2O)2; crystal structure

OSTI Identifier:: 1708044

DOI:: https://doi.org/10.17188/1708044

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                    Materials Data on K4MoC4(N2O)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708044.

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                    Materials Data on K4MoC4(N2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708044

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                    2019.  
"Materials Data on K4MoC4(N2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708044.  https://www.osti.gov/servlets/purl/1708044. Pub date:Thu Apr 18 04:00:00 UTC 2019

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@article{osti_1708044,

  title        = {Materials Data on K4MoC4(N2O)2 by Materials Project},

  
  abstractNote = {K4MoC4(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.80–3.14 Å. There are one shorter (2.63 Å) and one longer (2.93 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to three N3- and one O2- atom to form distorted corner-sharing KN3O tetrahedra. There are a spread of K–N bond distances ranging from 2.80–2.91 Å. The K–O bond length is 2.60 Å. Mo6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.87 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+1.50+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+1.50+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.},

  doi          = {10.17188/1708044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1708044

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