Materials Data on MgB4O7 by Materials Project

doi:10.17188/1190569

Title: Materials Data on MgB4O7 by Materials Project

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Abstract

MgB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-14234

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; MgB4O7; B-Mg-O

OSTI Identifier:: 1190569

DOI:: https://doi.org/10.17188/1190569

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                    The Materials Project. Materials Data on MgB4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190569.

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                    The Materials Project. Materials Data on MgB4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190569

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                    The Materials Project. 2020.  
"Materials Data on MgB4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190569.  https://www.osti.gov/servlets/purl/1190569. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1190569,

  title        = {Materials Data on MgB4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},

  doi          = {10.17188/1190569},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1190569

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