Materials Data on HgHOF by Materials Project

doi:10.17188/1199758

Title: Materials Data on HgHOF by Materials Project

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Abstract

HgHOF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Hg2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing HgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are two shorter (2.14 Å) and one longer (2.91 Å) Hg–O bond lengths. There are a spread of Hg–F bond distances ranging from 2.55–2.57 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one H1+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one H1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-23844

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; HgHOF; F-H-Hg-O

OSTI Identifier:: 1199758

DOI:: https://doi.org/10.17188/1199758

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                    The Materials Project. Materials Data on HgHOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199758.

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                    The Materials Project. Materials Data on HgHOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1199758

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                    The Materials Project. 2020.  
"Materials Data on HgHOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1199758.  https://www.osti.gov/servlets/purl/1199758. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1199758,

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

  author       = {The Materials Project},

  abstractNote = {HgHOF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Hg2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing HgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are two shorter (2.14 Å) and one longer (2.91 Å) Hg–O bond lengths. There are a spread of Hg–F bond distances ranging from 2.55–2.57 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one H1+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one H1+ atom.},

  doi          = {10.17188/1199758},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199758

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