Materials Data on H24AuC16S2N3O4 by Materials Project

doi:10.17188/1706046

Title: Materials Data on H24AuC16S2N3O4 by Materials Project

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Abstract

AuC11N2H12S2O3N(CH3)4CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two tetramethylammonium molecules, and two AuC11N2H12S2O3 clusters. In each AuC11N2H12S2O3 cluster, Au1- is bonded in a linear geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Au–S bond lengths. There are eleven inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted T-shaped geometry to two C+0.12- and one S2- atom. There is one shorter (1.43 Å) and one longer (1.48 Å) C–C bond length. The C–S bond length is 1.70 Å. In the second C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one N3- atom. The C–N bond length is 1.33 Å. In the third C+0.12- site, C+0.12- is bonded in a distorted T-shaped geometry to two C+0.12- and one S2- atom. There is one shorter (1.43 Å) and one longer (1.48 Å) C–C bond length. The C–S bond length is 1.70 Å. In the fourth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to two C+0.12- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1201227

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; H24AuC16S2N3O4; Au-C-H-N-O-S

OSTI Identifier:: 1706046

DOI:: https://doi.org/10.17188/1706046

Citation Formats


                    The Materials Project. Materials Data on H24AuC16S2N3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706046.

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                    The Materials Project. Materials Data on H24AuC16S2N3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706046

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                    The Materials Project. 2020.  
"Materials Data on H24AuC16S2N3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706046.  https://www.osti.gov/servlets/purl/1706046. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1706046,

  title        = {Materials Data on H24AuC16S2N3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuC11N2H12S2O3N(CH3)4CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two tetramethylammonium molecules, and two AuC11N2H12S2O3 clusters. In each AuC11N2H12S2O3 cluster, Au1- is bonded in a linear geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Au–S bond lengths. There are eleven inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted T-shaped geometry to two C+0.12- and one S2- atom. There is one shorter (1.43 Å) and one longer (1.48 Å) C–C bond length. The C–S bond length is 1.70 Å. In the second C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one N3- atom. The C–N bond length is 1.33 Å. In the third C+0.12- site, C+0.12- is bonded in a distorted T-shaped geometry to two C+0.12- and one S2- atom. There is one shorter (1.43 Å) and one longer (1.48 Å) C–C bond length. The C–S bond length is 1.70 Å. In the fourth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to two C+0.12- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.33 Å. In the fifth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one O2- atom. The C–O bond length is 1.24 Å. In the sixth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one O2- atom. The C–O bond length is 1.24 Å. In the seventh C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one O2- atom. The C–O bond length is 1.24 Å. In the eighth C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eleventh C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.12- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.12- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Au1- and one C+0.12- atom. In the second S2- site, S2- is bonded in a water-like geometry to one Au1- and one C+0.12- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.12- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.12- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.12- atom.},

  doi          = {10.17188/1706046},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1706046

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