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Title: Materials Data on PH9AuC3S3Cl by Materials Project

Abstract

AuC3PH9S3Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AuC3PH9S3Cl clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.27 Å. The Au–Cl bond length is 2.34 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. P5+ is bonded in a tetrahedral geometry to one Au1- and three S2- atoms. There are two shorter (2.10 Å) and one longer (2.11 Å)more » P–S bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-603254
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; PH9AuC3S3Cl; Au-C-Cl-H-P-S
OSTI Identifier:
1272804
DOI:
https://doi.org/10.17188/1272804

Citation Formats

The Materials Project. Materials Data on PH9AuC3S3Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272804.
The Materials Project. Materials Data on PH9AuC3S3Cl by Materials Project. United States. doi:https://doi.org/10.17188/1272804
The Materials Project. 2020. "Materials Data on PH9AuC3S3Cl by Materials Project". United States. doi:https://doi.org/10.17188/1272804. https://www.osti.gov/servlets/purl/1272804. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1272804,
title = {Materials Data on PH9AuC3S3Cl by Materials Project},
author = {The Materials Project},
abstractNote = {AuC3PH9S3Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AuC3PH9S3Cl clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.27 Å. The Au–Cl bond length is 2.34 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. P5+ is bonded in a tetrahedral geometry to one Au1- and three S2- atoms. There are two shorter (2.10 Å) and one longer (2.11 Å) P–S bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.},
doi = {10.17188/1272804},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}