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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(NCl2)2 by Materials Project

CuCl4N2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ammonia molecules and four CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.15 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuC8(NCl2)2 by Materials Project

CuC7N2Cl3CCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four chloromethane molecules and four CuC7N2Cl3 clusters. In each CuC7N2Cl3 cluster, Cu2+ is bonded in a trigonal pyramidal geometry to one N3- and three Cl1- atoms. The Cu–N bond length is 2.63 Å. There are two shorter (2.14 Å) and one longer (2.28 Å) Cu–Cl bond lengths. There are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.48 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the fifth C1+ site, C1+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.53 Å. The C–Cl bond length is 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Cu2+ and three C1+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four C1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuC2(NCl2)2 by Materials Project

CuCl4(CN)2 is Cubane-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH20C6(NCl2)2 by Materials Project

(C3H7NH3)2CuCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Cu–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10C2(NCl2)2 by Materials Project

CuC2H10(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H10(NCl2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six Cl1- atoms to form distorted corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cu–Cl bond distances ranging from 2.30–3.00 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. 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 C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(NCl2)2 by Materials Project

CuCl2N2(HCl)2 is Protactinium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of four ammonia molecules, two copper chloride molecules, and two HCl clusters. In each HCl cluster, H1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both H–Cl bond lengths are 1.59 Å. Cl1- is bonded in a 6-coordinate geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗