Materials Data on AuS3(O3F)3 by Materials Project

doi:10.17188/1271221

Title: Materials Data on AuS3(O3F)3 by Materials Project

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Abstract

Au(SO3F)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Au(SO3F)3 clusters. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.59 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.42 Å) and two longer (1.50 Å) S–O bond length. The S–F bond length is 1.56 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-560021

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; AuS3(O3F)3; Au-F-O-S

OSTI Identifier:: 1271221

DOI:: https://doi.org/10.17188/1271221

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                    The Materials Project. Materials Data on AuS3(O3F)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271221.

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                    The Materials Project. Materials Data on AuS3(O3F)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271221

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                    The Materials Project. 2020.  
"Materials Data on AuS3(O3F)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271221.  https://www.osti.gov/servlets/purl/1271221. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271221,

  title        = {Materials Data on AuS3(O3F)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au(SO3F)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Au(SO3F)3 clusters. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.59 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.42 Å) and two longer (1.50 Å) S–O bond length. The S–F bond length is 1.56 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Au3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1271221},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271221

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