Materials Data on Cr2HgN2Cl2O7 by Materials Project

doi:10.17188/1729258

Title: Materials Data on Cr2HgN2Cl2O7 by Materials Project

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Abstract

Cr2HgO7Cl2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Cr2HgO7Cl2 ribbons oriented in the (0, 1, 0) direction. In each Cr2HgO7Cl2 ribbon, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. Hg2+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.86–2.93 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hg–Cl bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1202850

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; Cr2HgN2Cl2O7; Cl-Cr-Hg-N-O

OSTI Identifier:: 1729258

DOI:: https://doi.org/10.17188/1729258

Citation Formats


                    The Materials Project. Materials Data on Cr2HgN2Cl2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729258.

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                    The Materials Project. Materials Data on Cr2HgN2Cl2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729258

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                    The Materials Project. 2020.  
"Materials Data on Cr2HgN2Cl2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729258.  https://www.osti.gov/servlets/purl/1729258. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1729258,

  title        = {Materials Data on Cr2HgN2Cl2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2HgO7Cl2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Cr2HgO7Cl2 ribbons oriented in the (0, 1, 0) direction. In each Cr2HgO7Cl2 ribbon, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. Hg2+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.86–2.93 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hg–Cl bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. 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          = {10.17188/1729258},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1729258

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