Materials Data on KHgBr3O by Materials Project

doi:10.17188/1738988

Title: Materials Data on KHgBr3O by Materials Project

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Abstract

KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 120 degrees geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.63 Å. There are a spread of K–Br bond distances ranging from 3.50–3.66 Å. Hg is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.51 Å) and two longer (3.16 Å) Hg–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Hg atom. In the second Br site, Br is bonded in a 1-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1180805

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; KHgBr3O; Br-Hg-K-O

OSTI Identifier:: 1738988

DOI:: https://doi.org/10.17188/1738988

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                    The Materials Project. Materials Data on KHgBr3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738988.

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                    The Materials Project. Materials Data on KHgBr3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1738988

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                    The Materials Project. 2020.  
"Materials Data on KHgBr3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1738988.  https://www.osti.gov/servlets/purl/1738988. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1738988,

  title        = {Materials Data on KHgBr3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 120 degrees geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.63 Å. There are a spread of K–Br bond distances ranging from 3.50–3.66 Å. Hg is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.51 Å) and two longer (3.16 Å) Hg–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Hg atom. In the second Br site, Br is bonded in a 1-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom.},

  doi          = {10.17188/1738988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738988

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