Materials Data on K2HgHCl4 by Materials Project

doi:10.17188/1716868

Title: Materials Data on K2HgHCl4 by Materials Project

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Abstract

(K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, 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 3.20–3.30 Å. In the second 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 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1212075

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; K2HgHCl4; Cl-H-Hg-K

OSTI Identifier:: 1716868

DOI:: https://doi.org/10.17188/1716868

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                    The Materials Project. Materials Data on K2HgHCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716868.

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                    The Materials Project. Materials Data on K2HgHCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716868

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                    The Materials Project. 2020.  
"Materials Data on K2HgHCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716868.  https://www.osti.gov/servlets/purl/1716868. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1716868,

  title        = {Materials Data on K2HgHCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, 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 3.20–3.30 Å. In the second 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 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.},

  doi          = {10.17188/1716868},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1716868

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