Materials Data on AgH24C9S3IN6 by Materials Project

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

DOI:https://doi.org/10.17188/1680246· OSTI ID:1680246

(CH3)3AgC6N6H15S3I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve methane molecules and four AgC6N6H15S3I clusters. In each AgC6N6H15S3I cluster, Ag1+ is bonded in a tetrahedral geometry to three S2- and one I1- atom. There are a spread of Ag–S bond distances ranging from 2.59–2.64 Å. The Ag–I bond length is 2.92 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.46 Å. Both C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two equivalent H1+ atoms. The C–N bond length is 1.46 Å. Both C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.72 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Ag1+ and one C atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C atom. I1- is bonded in a single-bond geometry to one Ag1+ 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: 1680246
• Report Number(s): mp-1196406
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-C-H-I-N-S
AgH24C9S3IN6
crystal structure