Materials Data on AuBrF6 by Materials Project

doi:10.17188/1204578

Title: Materials Data on AuBrF6 by Materials Project

Abstract

AuBrF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two AuBrF6 ribbons oriented in the (0, 1, 0) direction. Au1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Au–F bond length. Br5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.79–2.16 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au1+ and one Br5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au1+ and one Br5+ atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-30159

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; AuBrF6; Au-Br-F

OSTI Identifier:: 1204578

DOI:: 10.17188/1204578

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                    The Materials Project. Materials Data on AuBrF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204578.

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                    The Materials Project. Materials Data on AuBrF6 by Materials Project.  United States.  doi:10.17188/1204578.

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                    The Materials Project. 2020.  
"Materials Data on AuBrF6 by Materials Project".  United States.  doi:10.17188/1204578.  https://www.osti.gov/servlets/purl/1204578. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1204578,

  title        = {Materials Data on AuBrF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuBrF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two AuBrF6 ribbons oriented in the (0, 1, 0) direction. Au1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Au–F bond length. Br5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.79–2.16 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au1+ and one Br5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au1+ and one Br5+ atom.},

  doi          = {10.17188/1204578},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)