Materials Data on LiH12AuC4(SO3)4 by Materials Project

doi:10.17188/1674287

Title: Materials Data on LiH12AuC4(SO3)4 by Materials Project

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Abstract

LiAuC4H12(SO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1196087

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; LiH12AuC4(SO3)4; Au-C-H-Li-O-S

OSTI Identifier:: 1674287

DOI:: https://doi.org/10.17188/1674287

Citation Formats


                    The Materials Project. Materials Data on LiH12AuC4(SO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674287.

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                    The Materials Project. Materials Data on LiH12AuC4(SO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674287

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                    The Materials Project. 2020.  
"Materials Data on LiH12AuC4(SO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674287.  https://www.osti.gov/servlets/purl/1674287. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1674287,

  title        = {Materials Data on LiH12AuC4(SO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiAuC4H12(SO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom.},

  doi          = {10.17188/1674287},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1674287

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