Materials Data on K2HgH2Cl4O by Materials Project

doi:10.17188/1199808

Title: Materials Data on K2HgH2Cl4O by Materials Project

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Abstract

K2HgH2OCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.35 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.48 Å. Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.44–3.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and two equivalent Hg2+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-23926

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; K2HgH2Cl4O; Cl-H-Hg-K-O

OSTI Identifier:: 1199808

DOI:: https://doi.org/10.17188/1199808

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                    The Materials Project. Materials Data on K2HgH2Cl4O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199808.

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                    The Materials Project. Materials Data on K2HgH2Cl4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1199808

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                    The Materials Project. 2020.  
"Materials Data on K2HgH2Cl4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1199808.  https://www.osti.gov/servlets/purl/1199808. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1199808,

  title        = {Materials Data on K2HgH2Cl4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2HgH2OCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.35 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.48 Å. Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.44–3.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg2+ atom.},

  doi          = {10.17188/1199808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199808

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