Materials Data on BaReN3 by Materials Project

doi:10.17188/1316930

Title: Materials Data on BaReN3 by Materials Project

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Abstract

BaReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.71–2.86 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent BaN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Re–N bond distances ranging from 1.76–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Re7+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometrymore » to two Ba2+ and one Re7+ atom.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-989637

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; BaReN3; Ba-N-Re

OSTI Identifier:: 1316930

DOI:: https://doi.org/10.17188/1316930

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                    The Materials Project. Materials Data on BaReN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316930.

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                    The Materials Project. Materials Data on BaReN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316930

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                    The Materials Project. 2020.  
"Materials Data on BaReN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316930.  https://www.osti.gov/servlets/purl/1316930. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316930,

  title        = {Materials Data on BaReN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.71–2.86 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent BaN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Re–N bond distances ranging from 1.76–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Re7+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Ba2+ and one Re7+ atom.},

  doi          = {10.17188/1316930},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316930

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