Materials Data on Cu4H3C2N5 by Materials Project

Abstract

Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. 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 (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Cu1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. In the fifth N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. H1+ is bonded in a single-bond geometry to one N3- atom.