Materials Data on Cu3(IN)4 by Materials Project

Cu3(NI)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(NI)4 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to four I1- atoms to form a mixture of corner and edge-sharing CuI4 trigonal pyramids. There are a spread of Cu–I bond distances ranging from 2.61–3.04 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four N1- atoms. There is two shorter (1.85 Å) and two longer (2.01 Å) Cu–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu+2.67+ and one N1- atom. The N–N bond length is 1.14 Å. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one Cu+2.67+ and one I1- atom. The N–I bond length is 1.96 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu+2.67+ and one N1- atom.