Materials Data on CdRe2C4S4(NO)8 by Materials Project

Abstract

Cd(ReO4)2(CN2S)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight thiocyanamide molecules and two Cd(ReO4)2 clusters. In each Cd(ReO4)2 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.82 Å) Re–O bond length. Cd2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.