Materials Data on Hg7(PO5)2 by Materials Project

doi:10.17188/1204389

Title: Materials Data on Hg7(PO5)2 by Materials Project

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Abstract

Hg7(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.70 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.68 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the third O2- site, O2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-29958

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; Hg7(PO5)2; Hg-O-P

OSTI Identifier:: 1204389

DOI:: https://doi.org/10.17188/1204389

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                    The Materials Project. Materials Data on Hg7(PO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204389.

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                    The Materials Project. Materials Data on Hg7(PO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204389

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                    The Materials Project. 2020.  
"Materials Data on Hg7(PO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204389.  https://www.osti.gov/servlets/purl/1204389. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1204389,

  title        = {Materials Data on Hg7(PO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg7(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.70 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.68 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Hg+1.43+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.},

  doi          = {10.17188/1204389},

  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/10.17188/1204389

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