Materials Data on CuH8C6(N3O)2 by Materials Project

Abstract

CuC6H8(N3O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuC6H8(N3O)2 ribbon oriented in the (0, 1, 0) direction. Cu2+ is bonded to four N3- and two equivalent O2- atoms to form CuN4O2 octahedra that share corners with two equivalent CH3O tetrahedra. All Cu–N bond lengths are 1.98 Å. Both Cu–O bond lengths are 2.39 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. In the second C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. In the third C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C2+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Cu2+, one C2+, and one H1+ atom.