Materials Data on CrHgH18N6Cl5 by Materials Project

doi:10.17188/1199969

Title: Materials Data on CrHgH18N6Cl5 by Materials Project

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Abstract

Cr(NH3)6HgCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two HgCl5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each HgCl5 cluster, Hg2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.52 Å) and three longer (2.76 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

Authors:: The Materials Project

Publication Date:: 2014-02-19

Other Number(s):: mp-24198

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; CrHgH18N6Cl5; Cl-Cr-H-Hg-N

OSTI Identifier:: 1199969

DOI:: https://doi.org/10.17188/1199969

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                    The Materials Project. Materials Data on CrHgH18N6Cl5 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1199969.

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                    The Materials Project. Materials Data on CrHgH18N6Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199969

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                    The Materials Project. 2014.  
"Materials Data on CrHgH18N6Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199969.  https://www.osti.gov/servlets/purl/1199969. Pub date:Wed Feb 19 00:00:00 EST 2014

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@article{osti_1199969,

  title        = {Materials Data on CrHgH18N6Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr(NH3)6HgCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two HgCl5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each HgCl5 cluster, Hg2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.52 Å) and three longer (2.76 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.},

  doi          = {10.17188/1199969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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