Materials Data on HgSN3 by Materials Project

doi:10.17188/1759290

Title: Materials Data on HgSN3 by Materials Project

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Abstract

HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1200893

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; HgSN3; Hg-N-S

OSTI Identifier:: 1759290

DOI:: https://doi.org/10.17188/1759290

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                    The Materials Project. Materials Data on HgSN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759290.

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                    The Materials Project. Materials Data on HgSN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759290

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                    The Materials Project. 2020.  
"Materials Data on HgSN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759290.  https://www.osti.gov/servlets/purl/1759290. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759290,

  title        = {Materials Data on HgSN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.},

  doi          = {10.17188/1759290},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759290

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