Materials Data on KAu(Br2O)2 by Materials Project

doi:10.17188/1694624

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 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 is 1.74 Å. There are two 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 distorted water-like geometry to one Au1+ and one O2- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1180831

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; KAu(Br2O)2; Au-Br-K-O

OSTI Identifier:: 1694624

DOI:: https://doi.org/10.17188/1694624

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                    The Materials Project. Materials Data on KAu(Br2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694624.

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                    The Materials Project. Materials Data on KAu(Br2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694624

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                    The Materials Project. 2020.  
"Materials Data on KAu(Br2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694624.  https://www.osti.gov/servlets/purl/1694624. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1694624,

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

  author       = {The 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 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 is 1.74 Å. There are two 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 distorted water-like geometry to one Au1+ and one O2- atom.},

  doi          = {10.17188/1694624},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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