Materials Data on Hg8Br3O4 by Materials Project

doi:10.17188/1724043

Title: Materials Data on Hg8Br3O4 by Materials Project

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Abstract

HgHgBrHg4O3BrHg2OBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four mercury molecules; four Hg2OBr clusters; two HgBr ribbons oriented in the (0, 1, 0) direction; and two Hg4O3Br sheets oriented in the (0, 0, 1) direction. In each Hg2OBr cluster, there are two inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to one Br1- atom. The Hg–Br bond length is 3.10 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.29 Å. O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.79 Å. Br1- is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one O2- atom. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.55 Å) and one longer (3.14 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg4O3Br sheet, there are four inequivalent Hg+1.38+ sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1182701

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; Hg8Br3O4; Br-Hg-O

OSTI Identifier:: 1724043

DOI:: https://doi.org/10.17188/1724043

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                    The Materials Project. Materials Data on Hg8Br3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724043.

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                    The Materials Project. Materials Data on Hg8Br3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724043

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                    The Materials Project. 2020.  
"Materials Data on Hg8Br3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724043.  https://www.osti.gov/servlets/purl/1724043. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1724043,

  title        = {Materials Data on Hg8Br3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgHgBrHg4O3BrHg2OBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four mercury molecules; four Hg2OBr clusters; two HgBr ribbons oriented in the (0, 1, 0) direction; and two Hg4O3Br sheets oriented in the (0, 0, 1) direction. In each Hg2OBr cluster, there are two inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to one Br1- atom. The Hg–Br bond length is 3.10 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.29 Å. O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.79 Å. Br1- is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one O2- atom. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.55 Å) and one longer (3.14 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg4O3Br sheet, there are four inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and three equivalent Br1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.27 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and one Br1- atom. Both Hg–O bond lengths are 2.47 Å. The Hg–Br bond length is 3.02 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.90 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded to three O2- and one Br1- atom to form distorted corner-sharing HgBrO3 trigonal pyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.34 Å. The Hg–Br bond length is 2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg+1.38+ and one O2- atom. The O–O bond length is 1.40 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.},

  doi          = {10.17188/1724043},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1724043

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