Materials Data on ReHg2O5 by Materials Project

doi:10.17188/1281488

Title: Materials Data on ReHg2O5 by Materials Project

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Abstract

ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-667291

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; ReHg2O5; Hg-O-Re

OSTI Identifier:: 1281488

DOI:: https://doi.org/10.17188/1281488

Citation Formats


                    The Materials Project. Materials Data on ReHg2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281488.

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                    The Materials Project. Materials Data on ReHg2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281488

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                    The Materials Project. 2020.  
"Materials Data on ReHg2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281488.  https://www.osti.gov/servlets/purl/1281488. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1281488,

  title        = {Materials Data on ReHg2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.09–2.83 Å. In the fifth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom.},

  doi          = {10.17188/1281488},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1281488

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