Materials Data on MgH8(ClO2)2 by Materials Project

doi:10.17188/1736890

Title: Materials Data on MgH8(ClO2)2 by Materials Project

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Abstract

MgH8(O2Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four MgH8(O2Cl)2 clusters. Mg2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. Both Mg–Cl bond lengths are 2.61 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1203165

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; MgH8(ClO2)2; Cl-H-Mg-O

OSTI Identifier:: 1736890

DOI:: https://doi.org/10.17188/1736890

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                    The Materials Project. Materials Data on MgH8(ClO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1736890.

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                    The Materials Project. Materials Data on MgH8(ClO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1736890

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                    The Materials Project. 2020.  
"Materials Data on MgH8(ClO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1736890.  https://www.osti.gov/servlets/purl/1736890. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1736890,

  title        = {Materials Data on MgH8(ClO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgH8(O2Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four MgH8(O2Cl)2 clusters. Mg2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. Both Mg–Cl bond lengths are 2.61 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. Cl1- is bonded in a single-bond geometry to one Mg2+ atom.},

  doi          = {10.17188/1736890},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1736890

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