Materials Data on KAu(Br2O)2 by Materials Project

doi:10.17188/1733049

Title: Materials Data on KAu(Br2O)2 by Materials Project

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Abstract

KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KAu(OBr2)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.79 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are a spread of Au–Br bond distances ranging from 2.46–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are four inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the third Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom. In the fourth Br+0.50+ site,more »« less

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-1202314

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Au-Br-K-O; KAu(Br2O)2; crystal structure

OSTI Identifier:: 1733049

DOI:: https://doi.org/10.17188/1733049

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                    Materials Data on KAu(Br2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733049.

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                    Materials Data on KAu(Br2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733049

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                    2020.  
"Materials Data on KAu(Br2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733049.  https://www.osti.gov/servlets/purl/1733049. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1733049,

  title        = {Materials Data on KAu(Br2O)2 by Materials Project},

  
  abstractNote = {KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KAu(OBr2)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.79 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are a spread of Au–Br bond distances ranging from 2.46–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are four inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the third Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom.},

  doi          = {10.17188/1733049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1733049

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Materials Data on KAu(Br2O)2 by Materials Project

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KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KAu(OBr2)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) K–O bond lengths. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.46 Å) and two longer (2.59 Å) Au–Br bond lengths. O2- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length ismore »« less
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