Materials Data on KHg2S(ClO)3 by Materials Project

doi:10.17188/1271033

Title: Materials Data on KHg2S(ClO)3 by Materials Project

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Abstract

KHg2S(OCl)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Hg–O bond lengths are 2.91 Å. There are a spread of Hg–Cl bond distances ranging from 2.32–3.48 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.24 Å) Hg–Cl bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-559765

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; KHg2S(ClO)3; Cl-Hg-K-O-S

OSTI Identifier:: 1271033

DOI:: https://doi.org/10.17188/1271033

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                    The Materials Project. Materials Data on KHg2S(ClO)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271033.

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                    The Materials Project. Materials Data on KHg2S(ClO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271033

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                    The Materials Project. 2020.  
"Materials Data on KHg2S(ClO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271033.  https://www.osti.gov/servlets/purl/1271033. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1271033,

  title        = {Materials Data on KHg2S(ClO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHg2S(OCl)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Hg–O bond lengths are 2.91 Å. There are a spread of Hg–Cl bond distances ranging from 2.32–3.48 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.24 Å) Hg–Cl bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.},

  doi          = {10.17188/1271033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271033

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