Materials Data on K2BaNi(NO2)6 by Materials Project

doi:10.17188/1285493

Title: Materials Data on K2BaNi(NO2)6 by Materials Project

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Abstract

K2BaNi(NO2)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.39 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.16 Å. Ni2+ is bonded in a 2-coordinate geometry to two equivalent N3+ atoms. Both Ni–N bond lengths are 1.78 Å. There are five inequivalent N3+ sites. In the first 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 second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one O2- atom. The N–O bond length is 1.21 Å. In the fourth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the fifth N3+ site,more »« less

Publication Date:: Wed Jul 15 04:00:00 UTC 2020

Other Number(s):: mp-699399

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-K-N-Ni-O; K2BaNi(NO2)6; crystal structure

OSTI Identifier:: 1285493

DOI:: https://doi.org/10.17188/1285493

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                    Materials Data on K2BaNi(NO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285493.

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                    Materials Data on K2BaNi(NO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285493

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                    2020.  
"Materials Data on K2BaNi(NO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285493.  https://www.osti.gov/servlets/purl/1285493. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1285493,

  title        = {Materials Data on K2BaNi(NO2)6 by Materials Project},

  
  abstractNote = {K2BaNi(NO2)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.39 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.16 Å. Ni2+ is bonded in a 2-coordinate geometry to two equivalent N3+ atoms. Both Ni–N bond lengths are 1.78 Å. There are five inequivalent N3+ sites. In the first 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 second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one O2- atom. The N–O bond length is 1.21 Å. In the fourth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom.},

  doi          = {10.17188/1285493},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 04:00:00 UTC 2020},

  month        = {Wed Jul 15 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1285493

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