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Title: Materials Data on H8AuC2S2N4ClO4 by Materials Project

Abstract

AuC2H8(N2S)2ClO4 crystallizes in the orthorhombic Pcca space group. The structure is zero-dimensional and consists of four AuC2H8(N2S)2 clusters and four ClO4 clusters. In each AuC2H8(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+more » site, H1+ is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a water-like geometry to one Au1+ and one C4+ atom. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.« less

Publication Date:
Other Number(s):
mp-721059
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H8AuC2S2N4ClO4; Au-C-Cl-H-N-O-S
OSTI Identifier:
1287301
DOI:
10.17188/1287301

Citation Formats

The Materials Project. Materials Data on H8AuC2S2N4ClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287301.
The Materials Project. Materials Data on H8AuC2S2N4ClO4 by Materials Project. United States. doi:10.17188/1287301.
The Materials Project. 2020. "Materials Data on H8AuC2S2N4ClO4 by Materials Project". United States. doi:10.17188/1287301. https://www.osti.gov/servlets/purl/1287301. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287301,
title = {Materials Data on H8AuC2S2N4ClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {AuC2H8(N2S)2ClO4 crystallizes in the orthorhombic Pcca space group. The structure is zero-dimensional and consists of four AuC2H8(N2S)2 clusters and four ClO4 clusters. In each AuC2H8(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a water-like geometry to one Au1+ and one C4+ atom. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.},
doi = {10.17188/1287301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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