Materials Data on Cs2NaFe(CN)6 by Materials Project

Abstract

Cs2Na(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 3-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.32–3.86 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.53 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 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 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C2+ atom.