Materials Data on FeHgO2F5 by Materials Project

doi:10.17188/1684508

Title: Materials Data on FeHgO2F5 by Materials Project

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Abstract

FeHgO2F5 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two FeHgO2F5 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There is four shorter (1.94 Å) and two longer (1.96 Å) Fe–F bond length. Hg is bonded to two equivalent O and four equivalent F atoms to form distorted HgO2F4 octahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Hg–O bond lengths are 2.12 Å. All Hg–F bond lengths are 2.57 Å. O is bonded in a single-bond geometry to one Hg atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hg atoms. In the third F site, F is bonded in a linear geometry to two equivalent Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1188386

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; FeHgO2F5; F-Fe-Hg-O

OSTI Identifier:: 1684508

DOI:: https://doi.org/10.17188/1684508

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                    The Materials Project. Materials Data on FeHgO2F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684508.

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                    The Materials Project. Materials Data on FeHgO2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684508

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                    The Materials Project. 2020.  
"Materials Data on FeHgO2F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684508.  https://www.osti.gov/servlets/purl/1684508. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1684508,

  title        = {Materials Data on FeHgO2F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeHgO2F5 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two FeHgO2F5 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There is four shorter (1.94 Å) and two longer (1.96 Å) Fe–F bond length. Hg is bonded to two equivalent O and four equivalent F atoms to form distorted HgO2F4 octahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Hg–O bond lengths are 2.12 Å. All Hg–F bond lengths are 2.57 Å. O is bonded in a single-bond geometry to one Hg atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hg atoms. In the third F site, F is bonded in a linear geometry to two equivalent Fe atoms.},

  doi          = {10.17188/1684508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1684508

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