Materials Data on MgH12(ClO5)2 by Materials Project

doi:10.17188/1286392

Title: Materials Data on MgH12(ClO5)2 by Materials Project

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Abstract

MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-707373

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; MgH12(ClO5)2; Cl-H-Mg-O

OSTI Identifier:: 1286392

DOI:: https://doi.org/10.17188/1286392

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                    The Materials Project. Materials Data on MgH12(ClO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286392.

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                    The Materials Project. Materials Data on MgH12(ClO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286392

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                    The Materials Project. 2020.  
"Materials Data on MgH12(ClO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286392.  https://www.osti.gov/servlets/purl/1286392. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286392,

  title        = {Materials Data on MgH12(ClO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent H and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.},

  doi          = {10.17188/1286392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286392

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