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Title: Materials Data on H6AuC3NO by Materials Project

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 » 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.« less

Authors:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on H6AuC3NO by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695880.
The Materials Project. Materials Data on H6AuC3NO by Materials Project. United States. doi:https://doi.org/10.17188/1695880
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
@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 = {2019},
month = {1}
}