Materials Data on Co2Cu3(CN)12 by Materials Project

Abstract

Cu(CoCu(CN)6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one copper molecule and one CoCu(CN)6 sheet oriented in the (0, 0, 1) direction. In the CoCu(CN)6 sheet, Co+1.50+ is bonded in a distorted octahedral geometry to five C+2.50+ atoms. There is four shorter (1.86 Å) and one longer (1.87 Å) Co–C bond length. Cu1+ is bonded in an octahedral geometry to six N3- atoms. There are five shorter (2.02 Å) and one longer (2.09 Å) Cu–N bond lengths. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Co+1.50+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Co+1.50+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+2.50+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+2.50+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+2.50+ atom.