Materials Data on Ce2(CN2)3 by Materials Project

Abstract

Ce2(CN2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ce3+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NCe3C tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one C4+ atom.