Materials Data on Cu2H6C3N4O by Materials Project

Abstract

Cu2(CN)3NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and two Cu2(CN)3 sheets oriented in the (1, 0, 1) direction. In each Cu2(CN)3 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one C2+ and two N3- atoms. The Cu–C bond length is 1.85 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to two C2+ and one N3- atom. Both Cu–C bond lengths are 1.88 Å. The Cu–N bond length is 1.94 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.