Materials Data on K2CoC4S4N4O3 by Materials Project

Abstract

K2CoC4N4S4O3 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two K2CoC4N4S4O3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. Co2+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Co–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a linear geometry to one Co2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a bent 150 degrees geometry to one Co2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S2- atom.