Materials Data on CdC4S2(NO)4 by Materials Project

Abstract

CdC4S2(NO)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two CdC4S2(NO)4 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form edge-sharing CdS4O2 octahedra. There are two shorter (2.67 Å) and two longer (2.73 Å) Cd–S bond lengths. Both Cd–O bond lengths are 2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 2-coordinate geometry to two N+1.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ atom. S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.