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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2C4NCl5 by Materials Project

(CuCl)2C4NCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C4NCl3 clusters and two CuCl ribbons oriented in the (1, 0, 0) direction. In each C4NCl3 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to two C+1.50+ atoms. Both C–C bond lengths are 1.29 Å. In the second C+1.50+ site, C+1.50+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.28 Å. There is one shorter (1.71 Å) and one longer (1.73 Å) C–Cl bond length. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one Cl1- atom. The C–Cl bond length is 1.68 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.23 Å. N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In each CuCl ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Cu–Cl bond lengths are 2.13 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.15–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.

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 Cu2C3NCl5 by Materials Project

Cu2C3NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu2C3NCl5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 square pyramids. There are a spread of Cu–Cl bond distances ranging from 2.29–2.51 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted see-saw-like geometry to one C2+ and three Cl1- atoms. The Cu–C bond length is 1.88 Å. There are a spread of Cu–Cl bond distances ranging from 2.20–2.33 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one C2+ and one Cl1- atom. The C–C bond length is 1.33 Å. The C–Cl bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a bent 150 degrees geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one C2+, one N3-, and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.81 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.

36 MATERIALS SCIENCE↗