Materials Data on Hg3AsO5 by Materials Project

doi:10.17188/1728768

Title: Materials Data on Hg3AsO5 by Materials Project

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Abstract

Hg3AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.72 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and four O2- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.67+ and one As5+ atom. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1203433

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; Hg3AsO5; As-Hg-O

OSTI Identifier:: 1728768

DOI:: https://doi.org/10.17188/1728768

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                    The Materials Project. Materials Data on Hg3AsO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728768.

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                    The Materials Project. Materials Data on Hg3AsO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728768

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                    The Materials Project. 2020.  
"Materials Data on Hg3AsO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728768.  https://www.osti.gov/servlets/purl/1728768. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1728768,

  title        = {Materials Data on Hg3AsO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.72 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and four O2- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.67+ and one As5+ atom. In the second O2- site, O2- is bonded to four Hg+1.67+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg+1.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg+1.67+ and one As5+ atom.},

  doi          = {10.17188/1728768},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1728768

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