Materials Data on AgH8C4S3(OF)3 by Materials Project
AgC3H8(SO)3CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight fluoroform molecules and two AgC3H8(SO)3 sheets oriented in the (0, 1, 0) direction. In each AgC3H8(SO)3 sheet, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal bipyramidal geometry to three S2- and two O2- atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ag–S bond lengths. There are one shorter (2.51 Å) and one longer (2.86 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two O2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–2.62 Å. There are one shorter (2.53 Å) and one longer (3.04 Å) Ag–O bond lengths. There are six inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ 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+1.50+ site, C+1.50+ 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 C+1.50+ site, C+1.50+ 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. In the fourth C+1.50+ site, C+1.50+ 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 fifth C+1.50+ site, C+1.50+ 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 sixth C+1.50+ site, C+1.50+ 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 sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+1.50+ atoms. In the second S2- site, S2- is bonded to two Ag1+ and two C+1.50+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the third S2- site, S2- is bonded to two Ag1+ and two C+1.50+ atoms to form corner-sharing SAg2C2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+1.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.47 Å. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one S2- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1277475
- Report Number(s):
- mp-605808
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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