Materials Data on Hg3Te2SeO10 by Materials Project

doi:10.17188/1731295

Title: Materials Data on Hg3Te2SeO10 by Materials Project

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Abstract

Hg3Te2SeO10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.79 Å. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–3.00 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1194584

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; Hg3Te2SeO10; Hg-O-Se-Te

OSTI Identifier:: 1731295

DOI:: https://doi.org/10.17188/1731295

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                    The Materials Project. Materials Data on Hg3Te2SeO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731295.

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                    The Materials Project. Materials Data on Hg3Te2SeO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731295

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                    The Materials Project. 2020.  
"Materials Data on Hg3Te2SeO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731295.  https://www.osti.gov/servlets/purl/1731295. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1731295,

  title        = {Materials Data on Hg3Te2SeO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3Te2SeO10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.79 Å. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–3.00 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one Te4+ atom.},

  doi          = {10.17188/1731295},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1731295

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