Materials Data on SrBNO by Materials Project

doi:10.17188/1268085

Title: Materials Data on SrBNO by Materials Project

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Abstract

SrBNO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are two shorter (2.69 Å) and one longer (2.73 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.94 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.42 Å. In the second B3+more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-20

Other Number(s):: mp-554759

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; SrBNO; B-N-O-Sr

OSTI Identifier:: 1268085

DOI:: https://doi.org/10.17188/1268085

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                    The Materials Project. Materials Data on SrBNO by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1268085.

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                    The Materials Project. Materials Data on SrBNO by Materials Project.  United States.  doi:https://doi.org/10.17188/1268085

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                    The Materials Project. 2017.  
"Materials Data on SrBNO by Materials Project".  United States.  doi:https://doi.org/10.17188/1268085.  https://www.osti.gov/servlets/purl/1268085. Pub date:Sat May 20 00:00:00 EDT 2017

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@article{osti_1268085,

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

  author       = {The Materials Project},

  abstractNote = {SrBNO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are two shorter (2.69 Å) and one longer (2.73 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.94 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both B–N bond lengths are 1.46 Å. The B–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Sr2+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two B3+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two B3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom.},

  doi          = {10.17188/1268085},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268085

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