Materials Data on CdH6C4(S2O)2 by Materials Project

Abstract

CdC4H6(S2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CdC4H6(S2O)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.66–2.95 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C1+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C1+ atom. O2- is bonded in a bent 120 degrees geometry to two C1+ atoms.