Materials Data on Ag2H8C2S2N5ClO3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734341· OSTI ID:1734341

Ag2C2N4H8S2ClNO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitric acid molecules and one Ag2C2N4H8S2Cl ribbon oriented in the (1, 0, 0) direction. In the Ag2C2N4H8S2Cl ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two S2- and two equivalent Cl1- atoms to form distorted edge-sharing AgS2Cl2 trigonal pyramids. There are one shorter (2.48 Å) and one longer (2.49 Å) Ag–S bond lengths. There are one shorter (2.56 Å) and one longer (3.26 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Ag–S bond lengths. There are one shorter (2.89 Å) and one longer (3.02 Å) Ag–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. Cl1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

• 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: 1734341
• Report Number(s): mp-1215002
• Country of Publication: United States
• Language: English

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