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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuN2(Cl2O)2 by Materials Project

CuN2(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. N3+ is bonded in a rectangular see-saw-like geometry to four equivalent Cl1- atoms. All N–Cl bond lengths are 2.29 Å. O2- is bonded in a distorted single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. There are two shorter (2.13 Å) and two longer (2.46 Å) O–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent N3+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuN2(Cl2O)2 by Materials Project

CuCl4O2N2 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four ammonia molecules and two CuCl4O2 clusters. In each CuCl4O2 cluster, Cu2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.81 Å. All Cu–Cl bond lengths are 2.42 Å. O2- is bonded in a single-bond geometry to one Cu2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuN2(Cl2O)2 by Materials Project

CuCl4O2N2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonia molecules and two CuCl4O2 clusters. In each CuCl4O2 cluster, Cu2+ is bonded in a square co-planar geometry to two O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Cl bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Cl1- atom. The O–Cl bond length is 1.61 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Cl1- atom. The O–Cl bond length is 1.61 Å. 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 O2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗