Materials Data on KHgC2IN2 by Materials Project

doi:10.17188/1274541

Title: Materials Data on KHgC2IN2 by Materials Project

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Abstract

KHgC2N2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six equivalent N3- and two equivalent I1- atoms. There are four shorter (3.02 Å) and two longer (3.40 Å) K–N bond lengths. Both K–I bond lengths are 3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent C2+ and four equivalent I1- atoms. Both Hg–C bond lengths are 2.06 Å. All Hg–I bond lengths are 3.45 Å. C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. I1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing IK2Hg4 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-568604

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; KHgC2IN2; C-Hg-I-K-N

OSTI Identifier:: 1274541

DOI:: https://doi.org/10.17188/1274541

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                    The Materials Project. Materials Data on KHgC2IN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274541.

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                    The Materials Project. Materials Data on KHgC2IN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274541

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                    The Materials Project. 2020.  
"Materials Data on KHgC2IN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274541.  https://www.osti.gov/servlets/purl/1274541. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274541,

  title        = {Materials Data on KHgC2IN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHgC2N2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six equivalent N3- and two equivalent I1- atoms. There are four shorter (3.02 Å) and two longer (3.40 Å) K–N bond lengths. Both K–I bond lengths are 3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent C2+ and four equivalent I1- atoms. Both Hg–C bond lengths are 2.06 Å. All Hg–I bond lengths are 3.45 Å. C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. I1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing IK2Hg4 pentagonal pyramids.},

  doi          = {10.17188/1274541},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274541

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