Materials Data on MgBrClO6 by Materials Project

doi:10.17188/1722035

Title: Materials Data on MgBrClO6 by Materials Project

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Abstract

MgO6BrCl crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two MgO6BrCl ribbons oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.78 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. Br is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1222644

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; MgBrClO6; Br-Cl-Mg-O

OSTI Identifier:: 1722035

DOI:: https://doi.org/10.17188/1722035

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                    The Materials Project. Materials Data on MgBrClO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1722035.

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                    The Materials Project. Materials Data on MgBrClO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722035

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                    The Materials Project. 2019.  
"Materials Data on MgBrClO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722035.  https://www.osti.gov/servlets/purl/1722035. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1722035,

  title        = {Materials Data on MgBrClO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgO6BrCl crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two MgO6BrCl ribbons oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.78 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. Br is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom.},

  doi          = {10.17188/1722035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1722035

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