Materials Data on K2BaCo(NO2)6 by Materials Project

doi:10.17188/1193529

Title: Materials Data on K2BaCo(NO2)6 by Materials Project

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Abstract

K2BaCo(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent BaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.11–3.21 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.94 Å. Co2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. All Co–N bond lengths are 1.96 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. Inmore »« less

Publication Date:: Sat Aug 31 00:00:00 EDT 2019

Other Number(s):: mp-18823

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; Ba-Co-K-N-O; K2BaCo(NO2)6; crystal structure

OSTI Identifier:: 1193529

DOI:: https://doi.org/10.17188/1193529

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                    Materials Data on K2BaCo(NO2)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1193529.

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                    Materials Data on K2BaCo(NO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193529

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                    2019.  
"Materials Data on K2BaCo(NO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193529.  https://www.osti.gov/servlets/purl/1193529. Pub date:Sat Aug 31 00:00:00 EDT 2019

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@article{osti_1193529,

  title        = {Materials Data on K2BaCo(NO2)6 by Materials Project},

  
  abstractNote = {K2BaCo(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent BaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.11–3.21 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.94 Å. Co2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. All Co–N bond lengths are 1.96 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom.},

  doi          = {10.17188/1193529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Aug 31 00:00:00 EDT 2019},

  month        = {Sat Aug 31 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1193529

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