Materials Data on Ti(HgO)3 by Materials Project

doi:10.17188/1679494

Title: Materials Data on Ti(HgO)3 by Materials Project

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Abstract

Ti(HgO)3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two Ti(HgO)3 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded in a distorted single-bond geometry to three Hg+1.33+ and one O2- atom. There are two shorter (2.67 Å) and one longer (2.72 Å) Ti–Hg bond lengths. The Ti–O bond length is 1.67 Å. There are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded in a bent 150 degrees geometry to one Ti2+ and one O2- atom. The Hg–O bond length is 2.35 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded in a distorted bent 150 degrees geometry to one Ti2+ and one O2- atom. The Hg–O bond length is 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg+1.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Hg+1.33+ atom.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1209146

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; Ti(HgO)3; Hg-O-Ti

OSTI Identifier:: 1679494

DOI:: https://doi.org/10.17188/1679494

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                    The Materials Project. Materials Data on Ti(HgO)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679494.

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                    The Materials Project. Materials Data on Ti(HgO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679494

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                    The Materials Project. 2019.  
"Materials Data on Ti(HgO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679494.  https://www.osti.gov/servlets/purl/1679494. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1679494,

  title        = {Materials Data on Ti(HgO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti(HgO)3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two Ti(HgO)3 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded in a distorted single-bond geometry to three Hg+1.33+ and one O2- atom. There are two shorter (2.67 Å) and one longer (2.72 Å) Ti–Hg bond lengths. The Ti–O bond length is 1.67 Å. There are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded in a bent 150 degrees geometry to one Ti2+ and one O2- atom. The Hg–O bond length is 2.35 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded in a distorted bent 150 degrees geometry to one Ti2+ and one O2- atom. The Hg–O bond length is 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg+1.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Hg+1.33+ atom.},

  doi          = {10.17188/1679494},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1679494

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