DOI: 10.17188/1277417
title: Materials Data on NaAgH16C4S4(NO5)2 by Materials Project

description: NaAgC4H16S4(NO5)2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of two NaAgC4H16S4(NO5)2 ribbons oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent AgN2O2 tetrahedra and corners with four SCNO2 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Ag1+ is bonded to two equivalent N3- and two equivalent O2- atoms to form distorted AgN2O2 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 82°. Both Ag–N bond lengths are 2.30 Å. Both Ag–O bond lengths are 2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.78 Å. In the second C4+ site, C4+ 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 1.78 Å. N3- is bonded in a trigonal planar geometry to one Ag1+ and two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AgN2O2 tetrahedra, and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AgN2O2 tetrahedra, and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.