Materials Data on Hg6MoAs4Cl7 by Materials Project

doi:10.17188/1274678

Title: Materials Data on Hg6MoAs4Cl7 by Materials Project

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Abstract

MoHg6As4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.45 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+2.75- and five Cl1- atoms. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.51 Å. There are two inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the second As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ and four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-568757

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; Hg6MoAs4Cl7; As-Cl-Hg-Mo

OSTI Identifier:: 1274678

DOI:: https://doi.org/10.17188/1274678

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                    The Materials Project. Materials Data on Hg6MoAs4Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274678.

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                    The Materials Project. Materials Data on Hg6MoAs4Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274678

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                    The Materials Project. 2020.  
"Materials Data on Hg6MoAs4Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274678.  https://www.osti.gov/servlets/purl/1274678. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1274678,

  title        = {Materials Data on Hg6MoAs4Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoHg6As4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.45 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+2.75- and five Cl1- atoms. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.51 Å. There are two inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the second As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ and four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.},

  doi          = {10.17188/1274678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274678

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