Materials Data on HgAsC4Se3N by Materials Project

doi:10.17188/1711215

Title: Materials Data on HgAsC4Se3N by Materials Project

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Abstract

HgCAsSe3C3N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules and two HgCAsSe3 clusters. In each HgCAsSe3 cluster, Hg2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–Se bond lengths. C+2.50+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 1.83 Å. As3- is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Hg2+ and one As3- atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one C+2.50+ and one As3- atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Hg2+ and one As3- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1181224

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; HgAsC4Se3N; As-C-Hg-N-Se

OSTI Identifier:: 1711215

DOI:: https://doi.org/10.17188/1711215

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                    The Materials Project. Materials Data on HgAsC4Se3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711215.

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                    The Materials Project. Materials Data on HgAsC4Se3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1711215

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                    The Materials Project. 2020.  
"Materials Data on HgAsC4Se3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1711215.  https://www.osti.gov/servlets/purl/1711215. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1711215,

  title        = {Materials Data on HgAsC4Se3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgCAsSe3C3N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules and two HgCAsSe3 clusters. In each HgCAsSe3 cluster, Hg2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–Se bond lengths. C+2.50+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 1.83 Å. As3- is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Hg2+ and one As3- atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one C+2.50+ and one As3- atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Hg2+ and one As3- atom.},

  doi          = {10.17188/1711215},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711215

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