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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↗

DOE OSTI2020

Materials Data on CuH16C4(N5O)2 by Materials Project

CuH12(C2N5)2(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and four CuH12(C2N5)2 clusters. In each CuH12(C2N5)2 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗