Materials Data on Hg3As2F12 by Materials Project

doi:10.17188/1201490

Title: Materials Data on Hg3As2F12 by Materials Project

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Abstract

Hg3(AsF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3(AsF6)2 sheet oriented in the (1, 0, 2) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.85 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.94 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-27292

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; Hg3As2F12; As-F-Hg

OSTI Identifier:: 1201490

DOI:: https://doi.org/10.17188/1201490

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                    The Materials Project. Materials Data on Hg3As2F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201490.

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                    The Materials Project. Materials Data on Hg3As2F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201490

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                    The Materials Project. 2020.  
"Materials Data on Hg3As2F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201490.  https://www.osti.gov/servlets/purl/1201490. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1201490,

  title        = {Materials Data on Hg3As2F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3(AsF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3(AsF6)2 sheet oriented in the (1, 0, 2) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.85 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.94 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.},

  doi          = {10.17188/1201490},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201490

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