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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(IN)4 by Materials Project

Cu(N2I)2(I)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two iodine molecules and one Cu(N2I)2 sheet oriented in the (0, 0, 1) direction. In the Cu(N2I)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N+0.50+ atoms. All Cu–N bond lengths are 1.90 Å. N+0.50+ is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent I1- atoms. There are one shorter (2.04 Å) and one longer (2.21 Å) N–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent N+0.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(IN3)2 by Materials Project

CuI2N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent N atoms to form CuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Cu–N bond lengths are 1.86 Å. N is bonded in a single-bond geometry to one Cu2+ and four equivalent I1- atoms. All N–I bond lengths are 2.66 Å. I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent CuN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗