Materials Data on Cu3N4Cl4O by Materials Project

Abstract

Cu3N4OCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent OCu2Cl4 octahedra and edges with two equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. All Cu–Cl bond lengths are 2.25 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent N+0.50+ and two equivalent O2- atoms to form corner-sharing CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 1.89 Å. Both Cu–O bond lengths are 2.54 Å. N+0.50+ is bonded in a single-bond geometry to one Cu+1.33+ atom. O2- is bonded to two equivalent Cu+1.33+ and four equivalent Cl1- atoms to form distorted OCu2Cl4 octahedra that share corners with two equivalent OCu2Cl4 octahedra and corners with eight equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cl bond lengths are 2.87 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu+1.33+ and one O2- atom.