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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuH8C2NCl3 by Materials Project

(CH3)2NH2CuCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four dimethylazanium molecules and one CuCl3 ribbon oriented in the (0, 1, -1) direction. In the CuCl3 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form distorted edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.82 Å. In the second Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.65 Å. There are six 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 an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C2(N6Cl)2 by Materials Project

CuC2H8(N6Cl)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H8(N6Cl)2 clusters. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent N+1.33- and two equivalent Cl1- atoms. Both Cu–N bond lengths are 1.98 Å. Both Cu–Cl bond lengths are 2.34 Å. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. There is one shorter (1.37 Å) and one longer (1.39 Å) N–N bond length. In the second N+1.33- site, N+1.33- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one N+1.33- atom. The N–N bond length is 1.36 Å. In the third N+1.33- site, N+1.33- is bonded in a water-like geometry to one N+1.33- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. In the sixth N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH5C5NCl by Materials Project

CuC5NH5Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC5NH5Cl sheet oriented in the (-1, 0, 2) direction. Cu1+ is bonded in a 5-coordinate geometry to two C+0.40-, one N3-, and two equivalent Cl1- atoms. There are one shorter (2.06 Å) and one longer (2.13 Å) Cu–C bond lengths. The Cu–N bond length is 1.94 Å. There are one shorter (2.30 Å) and one longer (2.47 Å) Cu–Cl bond lengths. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. There is one shorter (1.36 Å) and one longer (1.40 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted linear geometry to one C+0.40- and one N3- atom. The C–N bond length is 1.17 Å. In the third C+0.40- site, C+0.40- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and two H1+ atoms. Both C–H bond lengths are 1.09 Å. In the fourth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the fifth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to one Cu1+, one C+0.40-, and one H1+ atom. The C–H bond length is 1.10 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+0.40- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C2NCl3 by Materials Project

(CH3)2NH2CuCl3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and two CuCl3 ribbons oriented in the (0, 0, 1) direction. In each CuCl3 ribbon, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.27–2.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4H24C13N7Cl by Materials Project

Cu4C5N5Cl(N(CH3)4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Cu4C5N5Cl framework. In the Cu4C5N5Cl framework, there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two C+0.46- and two N3- atoms to form edge-sharing CuC2N2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.12 Å) Cu–C bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.90 Å. The Cu–Cl bond length is 2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.89 Å. The Cu–Cl bond length is 2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded to three C+0.46- and one N3- atom to form edge-sharing CuC3N tetrahedra. There are a spread of Cu–C bond distances ranging from 1.91–2.13 Å. The Cu–N bond length is 1.95 Å. There are five inequivalent C+0.46- sites. In the first C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8CN5Cl3 by Materials Project

(CuCN4HCl)2(NH2)2(H2)3(HCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight hydrochloric acid molecules, six hydrogen molecules, and four CuCN4HCl clusters. In each CuCN4HCl cluster, Cu2+ is bonded in a bent 150 degrees geometry to one N+2.20- and one Cl1- atom. The Cu–N bond length is 1.82 Å. The Cu–Cl bond length is 2.08 Å. C4+ is bonded in a 1-coordinate geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.27–1.43 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.40 Å. In the second N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+2.20- atom. The N–N bond length is 1.37 Å. In the third N+2.20- site, N+2.20- is bonded in a single-bond geometry to one N+2.20- and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one C4+ and one N+2.20- atom. H1+ is bonded in a single-bond geometry to one N+2.20- atom. 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↗