Materials Data on Hg4P2O7 by Materials Project

doi:10.17188/1204184

Title: Materials Data on Hg4P2O7 by Materials Project

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Abstract

(Hg2)2P2O7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one (Hg2)2P2O7 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.58 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.63 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and onemore » P5+ atom.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-29710

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; Hg4P2O7; Hg-O-P

OSTI Identifier:: 1204184

DOI:: https://doi.org/10.17188/1204184

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                    The Materials Project. Materials Data on Hg4P2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204184.

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                    The Materials Project. Materials Data on Hg4P2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204184

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                    The Materials Project. 2020.  
"Materials Data on Hg4P2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204184.  https://www.osti.gov/servlets/purl/1204184. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1204184,

  title        = {Materials Data on Hg4P2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Hg2)2P2O7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one (Hg2)2P2O7 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.58 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.63 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.},

  doi          = {10.17188/1204184},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204184

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