Materials Data on MgH2Cl2O by Materials Project

doi:10.17188/1200038

Title: Materials Data on MgH2Cl2O by Materials Project

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Abstract

MgH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH2OCl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing MgCl5O octahedra. The Mg–O bond length is 2.02 Å. There are a spread of Mg–Cl bond distances ranging from 2.52–2.57 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-24337

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; MgH2Cl2O; Cl-H-Mg-O

OSTI Identifier:: 1200038

DOI:: https://doi.org/10.17188/1200038

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                    The Materials Project. Materials Data on MgH2Cl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200038.

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                    The Materials Project. Materials Data on MgH2Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1200038

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                    The Materials Project. 2020.  
"Materials Data on MgH2Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1200038.  https://www.osti.gov/servlets/purl/1200038. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1200038,

  title        = {Materials Data on MgH2Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH2OCl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing MgCl5O octahedra. The Mg–O bond length is 2.02 Å. There are a spread of Mg–Cl bond distances ranging from 2.52–2.57 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.},

  doi          = {10.17188/1200038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1200038

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