Materials Data on AgH12C4S2N5O3 by Materials Project

Abstract

AgC4H12(N2S)2NO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight nitric acid molecules and four AgC4H12(N2S)2 ribbons oriented in the (0, 1, 0) direction. In each AgC4H12(N2S)2 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.62 Å) Ag–S bond lengths. There are four inequivalent C3+ sites. In the first C3+ site, C3+ 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 1.74 Å. In the second C3+ site, C3+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C3+ site, C3+ 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 1.73 Å. In the fourth C3+ site, C3+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ 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 C3+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve 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 C3+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one C3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one C3+ atom.