Materials Data on Hg4HN3O10 by Materials Project

doi:10.17188/1287539

Title: Materials Data on Hg4HN3O10 by Materials Project

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Abstract

HgNO3Hg3N2HO7 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of eight nitrooxymercury molecules and four Hg3N2HO7 ribbons oriented in the (1, 0, 0) direction. In each Hg3N2HO7 ribbon, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-722980

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; Hg4HN3O10; H-Hg-N-O

OSTI Identifier:: 1287539

DOI:: https://doi.org/10.17188/1287539

Citation Formats


                    The Materials Project. Materials Data on Hg4HN3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287539.

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                    The Materials Project. Materials Data on Hg4HN3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287539

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                    The Materials Project. 2020.  
"Materials Data on Hg4HN3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287539.  https://www.osti.gov/servlets/purl/1287539. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1287539,

  title        = {Materials Data on Hg4HN3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgNO3Hg3N2HO7 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of eight nitrooxymercury molecules and four Hg3N2HO7 ribbons oriented in the (1, 0, 0) direction. In each Hg3N2HO7 ribbon, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.},

  doi          = {10.17188/1287539},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287539

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