Materials Data on CsAgH12C4S4(NO4)2 by Materials Project

Abstract

CsAgC4H12S4(NO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsAgC4H12S4(NO4)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four SCNO2 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and edges with two equivalent SCNO2 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.11–3.63 Å. Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.16 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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 (1.63 Å) and one longer (1.65 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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 C4+ atom. 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. 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 CsO8 hexagonal bipyramid and a cornercorner with one SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. 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 CsO8 hexagonal bipyramid, a cornercorner with one SCNO2 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom.