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DOE OSTI2020

Materials Data on CuH12(IN)4 by Materials Project

CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu2+ is bonded in a square co-planar geometry to four equivalent N+2.50- and two equivalent I1- atoms. All Cu–N bond lengths are 2.04 Å. Both Cu–I bond lengths are 3.27 Å. N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. The I–I bond length is 3.34 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu2+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12(N5O4)2 by Materials Project

CuO4N2N2(NH3)4(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; four ammonia molecules; two hydroxylamine, n-hydroxy- molecules; and one CuO4N2 cluster. In the CuO4N2 cluster, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 2.65 Å. N+0.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12(C2N5)2 by Materials Project

CuN9N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two CuN9 ribbons oriented in the (1, 0, 0) direction. In each CuN9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.99–2.80 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (1.98 Å) and two longer (2.06 Å) Cu–N bond lengths. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.17 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. The N–N bond length is 1.20 Å. In the fourth N3- site, N3- is bonded in a linear geometry to two N3- atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Cu2+ and one N3- atom. The N–N bond length is 1.21 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Cu2+ and one N3- atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to one N3- atom. In the eighth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.16 Å. In the ninth N3- site, N3- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗