Materials Data on Hg4PNO8 by Materials Project

doi:10.17188/1677309

Title: Materials Data on Hg4PNO8 by Materials Project

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Abstract

Hg4PNO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.87 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198983

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; Hg4PNO8; Hg-N-O-P

OSTI Identifier:: 1677309

DOI:: https://doi.org/10.17188/1677309

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                    The Materials Project. Materials Data on Hg4PNO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677309.

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                    The Materials Project. Materials Data on Hg4PNO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677309

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                    The Materials Project. 2019.  
"Materials Data on Hg4PNO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677309.  https://www.osti.gov/servlets/purl/1677309. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677309,

  title        = {Materials Data on Hg4PNO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg4PNO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.87 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.},

  doi          = {10.17188/1677309},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1677309

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