Materials Data on Hg2C(NCl)2 by Materials Project

doi:10.17188/1274436

Title: Materials Data on Hg2C(NCl)2 by Materials Project

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Abstract

Hg2C(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted HgCl6 octahedra that share corners with four equivalent HgCl6 octahedra and edges with four equivalent HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and one Cl1- atom. There are one shorter (2.09 Å) and one longer (2.13 Å) Hg–N bond lengths. The Hg–Cl bond length is 2.99 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form distorted HgN2Cl4 octahedra that share corners with four equivalent HgN2Cl4 octahedra and edges with four equivalent HgCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Hg–N bond lengths are 2.12 Å. There are two shorter (3.01 Å) and two longer (3.22 Å) Hg–Cl bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. Theremore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-568433

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; Hg2C(NCl)2; C-Cl-Hg-N

OSTI Identifier:: 1274436

DOI:: https://doi.org/10.17188/1274436

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                    The Materials Project. Materials Data on Hg2C(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274436.

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                    The Materials Project. Materials Data on Hg2C(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274436

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                    The Materials Project. 2020.  
"Materials Data on Hg2C(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274436.  https://www.osti.gov/servlets/purl/1274436. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1274436,

  title        = {Materials Data on Hg2C(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2C(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted HgCl6 octahedra that share corners with four equivalent HgCl6 octahedra and edges with four equivalent HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and one Cl1- atom. There are one shorter (2.09 Å) and one longer (2.13 Å) Hg–N bond lengths. The Hg–Cl bond length is 2.99 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form distorted HgN2Cl4 octahedra that share corners with four equivalent HgN2Cl4 octahedra and edges with four equivalent HgCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Hg–N bond lengths are 2.12 Å. There are two shorter (3.01 Å) and two longer (3.22 Å) Hg–Cl bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Hg2+ atoms to form a mixture of distorted corner and edge-sharing ClHg5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.},

  doi          = {10.17188/1274436},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274436

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