Materials Data on H5ClO4 by Materials Project

doi:10.17188/1667210

Title: Materials Data on H5ClO4 by Materials Project

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Abstract

(H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1212635

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; H5ClO4; Cl-H-O

OSTI Identifier:: 1667210

DOI:: https://doi.org/10.17188/1667210

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                    The Materials Project. Materials Data on H5ClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667210.

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                    The Materials Project. Materials Data on H5ClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667210

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                    The Materials Project. 2020.  
"Materials Data on H5ClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667210.  https://www.osti.gov/servlets/purl/1667210. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1667210,

  title        = {Materials Data on H5ClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.},

  doi          = {10.17188/1667210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1667210

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