Materials Data on HgB4O7 by Materials Project

doi:10.17188/1188525

Title: Materials Data on HgB4O7 by Materials Project

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Abstract

HgB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two equivalent B3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-12022

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; HgB4O7; B-Hg-O

OSTI Identifier:: 1188525

DOI:: https://doi.org/10.17188/1188525

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                    The Materials Project. Materials Data on HgB4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188525.

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                    The Materials Project. Materials Data on HgB4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188525

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                    The Materials Project. 2020.  
"Materials Data on HgB4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188525.  https://www.osti.gov/servlets/purl/1188525. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188525,

  title        = {Materials Data on HgB4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two equivalent B3+ atoms.},

  doi          = {10.17188/1188525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188525

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