Materials Data on HgC2(SN)2 by Materials Project

doi:10.17188/1277691

Title: Materials Data on HgC2(SN)2 by Materials Project

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Abstract

Hg(SCN)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Hg(SCN)2 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded to four N3- and two S2- atoms to form edge-sharing HgS2N4 octahedra. There are a spread of Hg–N bond distances ranging from 2.89–3.03 Å. Both Hg–S bond lengths are 2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-610992

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; HgC2(SN)2; C-Hg-N-S

OSTI Identifier:: 1277691

DOI:: https://doi.org/10.17188/1277691

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                    The Materials Project. Materials Data on HgC2(SN)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1277691.

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                    The Materials Project. Materials Data on HgC2(SN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277691

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                    The Materials Project. 2019.  
"Materials Data on HgC2(SN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277691.  https://www.osti.gov/servlets/purl/1277691. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1277691,

  title        = {Materials Data on HgC2(SN)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg(SCN)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Hg(SCN)2 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded to four N3- and two S2- atoms to form edge-sharing HgS2N4 octahedra. There are a spread of Hg–N bond distances ranging from 2.89–3.03 Å. Both Hg–S bond lengths are 2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.},

  doi          = {10.17188/1277691},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1277691

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