Materials Data on KAu(Br2O)2 by Materials Project

doi:10.17188/1733049

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

Dataset
Other Related Research

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

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1202314

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:: 1733049

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

Citation Formats


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

Copy to clipboard


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

Copy to clipboard


                    The Materials Project. 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 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1733049,

  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 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         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

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

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on KAu(Br2O)2 by Materials Project

Dataset The Materials Project

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
Materials Data on KAu(Br2O)2 by Materials Project

Dataset The Materials Project

KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KAu(OBr2)2 ribbons oriented in the (1, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.47 Å) and two longer (2.60 Å) Au–Br bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br+0.50+ sites.more »« less
Materials Data on NaH4Au(Br2O)2 by Materials Project

Dataset The Materials Project

NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are two inequivalent H1+ sites. In the first H1+more »« less
Materials Data on Cs2U(Br2O)2 by Materials Project

Dataset The Materials Project

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to twomore »« less
Materials Data on KAu(SO4)2 by Materials Project

Dataset The Materials Project

KAu(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.39 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Au–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Similar Records