Materials Data on KHgC2N2ClO by Materials Project

doi:10.17188/1663016

Title: Materials Data on KHgC2N2ClO by Materials Project

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Abstract

KHgC2N2OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.46 Å. Both K–O bond lengths are 2.90 Å. Hg2+ is bonded to two C3+ and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HgC2Cl4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–C bond lengths. All Hg–Cl bond lengths are 3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1201232

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; KHgC2N2ClO; C-Cl-Hg-K-N-O

OSTI Identifier:: 1663016

DOI:: https://doi.org/10.17188/1663016

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                    The Materials Project. Materials Data on KHgC2N2ClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663016.

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                    The Materials Project. Materials Data on KHgC2N2ClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1663016

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                    The Materials Project. 2020.  
"Materials Data on KHgC2N2ClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1663016.  https://www.osti.gov/servlets/purl/1663016. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1663016,

  title        = {Materials Data on KHgC2N2ClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHgC2N2OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.46 Å. Both K–O bond lengths are 2.90 Å. Hg2+ is bonded to two C3+ and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HgC2Cl4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–C bond lengths. All Hg–Cl bond lengths are 3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 2.44 Å. Cl1- is bonded to four equivalent Hg2+ and one O2- atom to form a mixture of edge and corner-sharing ClHg4O square pyramids.},

  doi          = {10.17188/1663016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663016

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