Materials Data on H6AuBrN2 by Materials Project

doi:10.17188/1287695

Title: Materials Data on H6AuBrN2 by Materials Project

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Abstract

AuN2H6Br crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and eight AuN2H6 clusters. In four of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Au–N bond lengths are 2.05 Å. N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In four of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-733613

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; H6AuBrN2; Au-Br-H-N

OSTI Identifier:: 1287695

DOI:: https://doi.org/10.17188/1287695

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                    The Materials Project. Materials Data on H6AuBrN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287695.

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                    The Materials Project. Materials Data on H6AuBrN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287695

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                    The Materials Project. 2020.  
"Materials Data on H6AuBrN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287695.  https://www.osti.gov/servlets/purl/1287695. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1287695,

  title        = {Materials Data on H6AuBrN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuN2H6Br crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and eight AuN2H6 clusters. In four of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Au–N bond lengths are 2.05 Å. N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In four of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1287695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1287695

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