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Title: Materials Data on AgH9C7S2(OF)4 by Materials Project

Abstract

AgC5H9(SO2)2(CF2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four difluoromethane molecules and one AgC5H9(SO2)2 cluster. In the AgC5H9(SO2)2 cluster, Ag1+ is bonded in a 5-coordinate geometry to two S2- and three O2- atoms. Both Ag–S bond lengths are 2.49 Å. There are a spread of Ag–O bond distances ranging from 2.72–2.98 Å. There are five inequivalent C+0.86+ sites. In the first C+0.86+ site, C+0.86+ 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 1.81 Å. In the second C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31more » Å) C–O bond length. In the fifth C+0.86+ site, C+0.86+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.80 Å) and one longer (1.82 Å) C–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one C+0.86+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+, one C+0.86+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one C+0.86+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C+0.86+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-555250
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; AgH9C7S2(OF)4; Ag-C-F-H-O-S
OSTI Identifier:
1268706
DOI:
10.17188/1268706

Citation Formats

The Materials Project. Materials Data on AgH9C7S2(OF)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268706.
The Materials Project. Materials Data on AgH9C7S2(OF)4 by Materials Project. United States. doi:10.17188/1268706.
The Materials Project. 2020. "Materials Data on AgH9C7S2(OF)4 by Materials Project". United States. doi:10.17188/1268706. https://www.osti.gov/servlets/purl/1268706. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1268706,
title = {Materials Data on AgH9C7S2(OF)4 by Materials Project},
author = {The Materials Project},
abstractNote = {AgC5H9(SO2)2(CF2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four difluoromethane molecules and one AgC5H9(SO2)2 cluster. In the AgC5H9(SO2)2 cluster, Ag1+ is bonded in a 5-coordinate geometry to two S2- and three O2- atoms. Both Ag–S bond lengths are 2.49 Å. There are a spread of Ag–O bond distances ranging from 2.72–2.98 Å. There are five inequivalent C+0.86+ sites. In the first C+0.86+ site, C+0.86+ 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 1.81 Å. In the second C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifth C+0.86+ site, C+0.86+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.80 Å) and one longer (1.82 Å) C–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one C+0.86+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+, one C+0.86+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one C+0.86+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C+0.86+ and one H1+ atom.},
doi = {10.17188/1268706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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