Materials Data on KZnH4Br3O2 by Materials Project

doi:10.17188/1287260

Title: Materials Data on KZnH4Br3O2 by Materials Project

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Abstract

KZnH4O2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.12 Å. There are a spread of Zn–Br bond distances ranging from 2.39–2.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-720912

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; KZnH4Br3O2; Br-H-K-O-Zn

OSTI Identifier:: 1287260

DOI:: https://doi.org/10.17188/1287260

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                    The Materials Project. Materials Data on KZnH4Br3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287260.

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                    The Materials Project. Materials Data on KZnH4Br3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287260

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                    The Materials Project. 2020.  
"Materials Data on KZnH4Br3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287260.  https://www.osti.gov/servlets/purl/1287260. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1287260,

  title        = {Materials Data on KZnH4Br3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KZnH4O2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.12 Å. There are a spread of Zn–Br bond distances ranging from 2.39–2.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom.},

  doi          = {10.17188/1287260},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287260

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