Materials Data on AgH8C7S2O2F7 by Materials Project

Dataset · Fri May 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277461· OSTI ID:1277461

AgC4H8(SO)2(CF2)2CF3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight difluoromethane molecules; four fluoroform molecules; and one AgC4H8(SO)2 sheet oriented in the (0, 0, 1) direction. In the AgC4H8(SO)2 sheet, Ag1+ is bonded to three S2- and one O2- atom to form distorted corner-sharing AgS3O tetrahedra. All Ag–S bond lengths are 2.62 Å. The Ag–O bond length is 2.35 Å. There are four inequivalent C+0.86+ sites. In the first 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 (1.27 Å) C–O bond length. 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. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C+0.86+ site, C+0.86+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the fourth 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 (1.81 Å) and one longer (1.83 Å) C–S bond length. There are eight 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 single-bond geometry to one C+0.86+ atom. 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two C+0.86+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+0.86+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one C+0.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.86+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1277461
• Report Number(s): mp-605676
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
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crystal structure