Materials Data on Be4N6O19 by Materials Project

doi:10.17188/1694807

Title: Materials Data on Be4N6O19 by Materials Project

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Abstract

Be4N6O19 is beta Polonium-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Be4N6O19 clusters. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201141

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; Be4N6O19; Be-N-O

OSTI Identifier:: 1694807

DOI:: https://doi.org/10.17188/1694807

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                    The Materials Project. Materials Data on Be4N6O19 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694807.

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                    The Materials Project. Materials Data on Be4N6O19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694807

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                    The Materials Project. 2019.  
"Materials Data on Be4N6O19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694807.  https://www.osti.gov/servlets/purl/1694807. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1694807,

  title        = {Materials Data on Be4N6O19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be4N6O19 is beta Polonium-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Be4N6O19 clusters. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom.},

  doi          = {10.17188/1694807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1694807

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