Materials Data on KHgC3(SN)3 by Materials Project

doi:10.17188/1278996

Title: Materials Data on KHgC3(SN)3 by Materials Project

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Abstract

KHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. The K–S bond length is 3.69 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–2.81 Å. There are three 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 1.65 Å. In the third 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 three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-630760

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; KHgC3(SN)3; C-Hg-K-N-S

OSTI Identifier:: 1278996

DOI:: https://doi.org/10.17188/1278996

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                    The Materials Project. Materials Data on KHgC3(SN)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278996.

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                    The Materials Project. Materials Data on KHgC3(SN)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278996

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                    The Materials Project. 2020.  
"Materials Data on KHgC3(SN)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278996.  https://www.osti.gov/servlets/purl/1278996. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1278996,

  title        = {Materials Data on KHgC3(SN)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. The K–S bond length is 3.69 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–2.81 Å. There are three 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 1.65 Å. In the third 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 three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two equivalent 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. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.},

  doi          = {10.17188/1278996},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278996

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