Materials Data on Ba5CrN5 by Materials Project

doi:10.17188/1203154

Title: Materials Data on Ba5CrN5 by Materials Project

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Abstract

Ba5CrN5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form BaN4 trigonal pyramids that share corners with two equivalent CrN4 tetrahedra and an edgeedge with one BaN4 trigonal pyramid. There are a spread of Ba–N bond distances ranging from 2.64–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.92 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent BaN4 trigonal pyramids. All Cr–N bond lengths are 1.76 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-21

Other Number(s):: mp-29082

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; Ba5CrN5; Ba-Cr-N

OSTI Identifier:: 1203154

DOI:: https://doi.org/10.17188/1203154

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                    The Materials Project. Materials Data on Ba5CrN5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203154.

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                    The Materials Project. Materials Data on Ba5CrN5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203154

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                    The Materials Project. 2020.  
"Materials Data on Ba5CrN5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203154.  https://www.osti.gov/servlets/purl/1203154. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1203154,

  title        = {Materials Data on Ba5CrN5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5CrN5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form BaN4 trigonal pyramids that share corners with two equivalent CrN4 tetrahedra and an edgeedge with one BaN4 trigonal pyramid. There are a spread of Ba–N bond distances ranging from 2.64–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.92 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent BaN4 trigonal pyramids. All Cr–N bond lengths are 1.76 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom.},

  doi          = {10.17188/1203154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203154

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