Materials Data on H6AuC3NO by Materials Project

doi:10.17188/1695880

Title: Materials Data on H6AuC3NO by Materials Project

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Abstract

(AuCH3)2(Au2C4N3H3O2)2(CH3)4(C2H5O)2H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two gold-on-carbon molecules; two hydrogen molecules; four methane molecules; two methane;methanol molecules; and one Au2C4N3H3O2 ribbon oriented in the (0, 1, 0) direction. In the Au2C4N3H3O2 ribbon, there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted linear geometry to one C+1.33- and one N3- atom. The Au–C bond length is 1.76 Å. The Au–N bond length is 1.85 Å. In the second Au3+ site, Au3+ is bonded in a 6-coordinate geometry to two equivalent C+1.33-, three N3-, and one H1+ atom. There are one shorter (2.76 Å) and one longer (2.79 Å) Au–C bond lengths. There are a spread of Au–N bond distances ranging from 2.85–3.02 Å. The Au–H bond length is 2.40 Å. There are four inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.06 Å) and two longer (1.54 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one N3- andmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1196856

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; H6AuC3NO; Au-C-H-N-O

OSTI Identifier:: 1695880

DOI:: https://doi.org/10.17188/1695880

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                    The Materials Project. Materials Data on H6AuC3NO by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695880.

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                    The Materials Project. Materials Data on H6AuC3NO by Materials Project.  United States.  doi:https://doi.org/10.17188/1695880

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                    The Materials Project. 2019.  
"Materials Data on H6AuC3NO by Materials Project".  United States.  doi:https://doi.org/10.17188/1695880.  https://www.osti.gov/servlets/purl/1695880. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1695880,

  title        = {Materials Data on H6AuC3NO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(AuCH3)2(Au2C4N3H3O2)2(CH3)4(C2H5O)2H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two gold-on-carbon molecules; two hydrogen molecules; four methane molecules; two methane;methanol molecules; and one Au2C4N3H3O2 ribbon oriented in the (0, 1, 0) direction. In the Au2C4N3H3O2 ribbon, there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted linear geometry to one C+1.33- and one N3- atom. The Au–C bond length is 1.76 Å. The Au–N bond length is 1.85 Å. In the second Au3+ site, Au3+ is bonded in a 6-coordinate geometry to two equivalent C+1.33-, three N3-, and one H1+ atom. There are one shorter (2.76 Å) and one longer (2.79 Å) Au–C bond lengths. There are a spread of Au–N bond distances ranging from 2.85–3.02 Å. The Au–H bond length is 2.40 Å. There are four inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.06 Å) and two longer (1.54 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The C–N bond length is 1.82 Å. The C–O bond length is 1.27 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one Au3+, one N3-, and one O2- atom. The C–N bond length is 2.11 Å. The C–O bond length is 1.84 Å. In the fourth C+1.33- site, C+1.33- is bonded in a single-bond geometry to two equivalent Au3+ and one N3- atom. The C–N bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Au3+ and one C+1.33- atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Au3+ and one C+1.33- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Au3+ and two C+1.33- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Au3+ and one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33- atom.},

  doi          = {10.17188/1695880},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1695880

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