Materials Data on YbFeC6(N3O2)2 by Materials Project

Abstract

YbFe(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one YbFe(CN)6 framework. In the YbFe(CN)6 framework, Yb2+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) Yb–N bond lengths. Fe2+ is bonded in an octahedral geometry to six C+3.67+ atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–C bond length. There are two inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.67+ site, C+3.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Yb2+ and one C+3.67+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Yb2+ and one C+3.67+ atom.