Materials Data on In2Hg8As5Br7 by Materials Project

doi:10.17188/1662670

Title: Materials Data on In2Hg8As5Br7 by Materials Project

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Abstract

(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1224585

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; In2Hg8As5Br7; As-Br-Hg-In

OSTI Identifier:: 1662670

DOI:: https://doi.org/10.17188/1662670

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                    The Materials Project. Materials Data on In2Hg8As5Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662670.

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                    The Materials Project. Materials Data on In2Hg8As5Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662670

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                    The Materials Project. 2020.  
"Materials Data on In2Hg8As5Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662670.  https://www.osti.gov/servlets/purl/1662670. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1662670,

  title        = {Materials Data on In2Hg8As5Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. In the fourth Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra.},

  doi          = {10.17188/1662670},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662670

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