Materials Data on Ba3Ga3N5 by Materials Project

doi:10.17188/1350733

Title: Materials Data on Ba3Ga3N5 by Materials Project

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Abstract

Ba3Ga3N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with eight GaN4 tetrahedra and edges with four GaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.75–2.93 Å. In the second 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 2.92–3.15 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 2.71–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.08 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–Nmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1019515

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; Ba3Ga3N5; Ba-Ga-N

OSTI Identifier:: 1350733

DOI:: https://doi.org/10.17188/1350733

Citation Formats


                    The Materials Project. Materials Data on Ba3Ga3N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350733.

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                    The Materials Project. Materials Data on Ba3Ga3N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1350733

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                    The Materials Project. 2020.  
"Materials Data on Ba3Ga3N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1350733.  https://www.osti.gov/servlets/purl/1350733. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1350733,

  title        = {Materials Data on Ba3Ga3N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Ga3N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with eight GaN4 tetrahedra and edges with four GaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.75–2.93 Å. In the second 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 2.92–3.15 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 2.71–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.08 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent BaN6 pentagonal pyramids, corners with two GaN4 tetrahedra, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.08 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form distorted GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 2.00–2.03 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded to three Ba2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing NBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–83°. In the fourth N3- site, N3- is bonded to three Ba2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing NBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–83°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms.},

  doi          = {10.17188/1350733},

  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/10.17188/1350733

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