Materials Data on SiAgH16C7S3(OF)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654563· OSTI ID:1654563

AgSiC6H16(SO)3CF3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight fluoroform molecules and four AgSiC6H16(SO)3 ribbons oriented in the (0, 1, 0) direction. In each AgSiC6H16(SO)3 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent O2- atoms. Both Ag–S bond lengths are 2.44 Å. Both Ag–O bond lengths are 2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a see-saw-like geometry to two equivalent S2- and two equivalent O2- atoms. Both Ag–S bond lengths are 2.50 Å. Both Ag–O bond lengths are 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four C+0.86- atoms. There are a spread of Si–C bond distances ranging from 1.87–1.95 Å. There are six inequivalent C+0.86- sites. In the first C+0.86- site, C+0.86- is bonded in a 1-coordinate geometry to one Si4+, one H1+, and two S2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) C–S 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. 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 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 fourth C+0.86- site, C+0.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+0.86- site, C+0.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+0.86- site, C+0.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are sixteen 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.86- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 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. In the third 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- 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: 1654563
• Report Number(s): mp-1204104
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-C-F-H-O-S-Si
SiAgH16C7S3(OF)3
crystal structure