Materials Data on CuC4S4(NO6)2 by Materials Project

Abstract

CuS4(NO4)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and one CuS4(NO4)2 cluster. In the CuS4(NO4)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.86 Å) and two longer (2.60 Å) Cu–O bond lengths. N3+ is bonded in a bent 150 degrees geometry to two S atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a water-like geometry to one N3+ and one O2- atom. The S–O bond length is 1.47 Å. In the second S site, S is bonded in a bent 120 degrees geometry to one N3+ and one O2- atom. The S–O bond length is 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom.