Materials Data on CdH4CS2(NO3)2 by Materials Project

Abstract

CdCH4S2(NO3)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CdCH4S2(NO3)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four O2- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Cd–S bond lengths. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. C4+ is bonded in a distorted trigonal planar geometry to two N3+ and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees 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 N3+ site, N3+ is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four 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. 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 C4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ 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 1-coordinate geometry to one Cd2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom.