Materials Data on Ce2Cu(NO)2 by Materials Project

Abstract

Ce2Cu(NO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent O2- atoms. All Ce–N bond lengths are 2.58 Å. All Ce–O bond lengths are 2.35 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.95 Å. N3- is bonded to four equivalent Ce4+ and two equivalent Cu2+ atoms to form distorted NCe4Cu2 octahedra that share corners with two equivalent NCe4Cu2 octahedra, corners with twelve equivalent OCe4 tetrahedra, edges with two equivalent NCe4Cu2 octahedra, edges with two equivalent OCe4 tetrahedra, and faces with four equivalent NCe4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with twelve equivalent NCe4Cu2 octahedra, corners with four equivalent OCe4 tetrahedra, edges with two equivalent NCe4Cu2 octahedra, and edges with four equivalent OCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–69°.