Materials Data on Ba2CrN3 by Materials Project

doi:10.17188/1680596

Title: Materials Data on Ba2CrN3 by Materials Project

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Abstract

Ba2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.88–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–2.95 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1029843

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; Ba2CrN3; Ba-Cr-N

OSTI Identifier:: 1680596

DOI:: https://doi.org/10.17188/1680596

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                    The Materials Project. Materials Data on Ba2CrN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680596.

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                    The Materials Project. Materials Data on Ba2CrN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680596

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                    The Materials Project. 2020.  
"Materials Data on Ba2CrN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680596.  https://www.osti.gov/servlets/purl/1680596. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680596,

  title        = {Materials Data on Ba2CrN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.88–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–2.95 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cr5+ atoms. 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          = {10.17188/1680596},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680596

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