Materials Data on K2FeCu(CN)6 by Materials Project

Abstract

K2CuFe(CN)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron molecule and one K2Cu(CN)6 framework. In the K2Cu(CN)6 framework, K1+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.32 Å. Cu1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.94–2.60 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to 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 distorted single-bond geometry to two equivalent K1+, one Cu1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, 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.