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DOE OSTI2020

Materials Data on CuN6(ClO4)3 by Materials Project

(CuN4)2N2(N(O4Cl)2)2(ClO4)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two ClO4 clusters; and one N(O4Cl)2 sheet oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the N(O4Cl)2 sheet, N+4.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All N–O bond lengths are 2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a tetrahedral geometry to four 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↗
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 Cu3N4Cl4O by Materials Project

Cu3N4OCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent OCu2Cl4 octahedra and edges with two equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. All Cu–Cl bond lengths are 2.25 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent N+0.50+ and two equivalent O2- atoms to form corner-sharing CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 1.89 Å. Both Cu–O bond lengths are 2.54 Å. N+0.50+ is bonded in a single-bond geometry to one Cu+1.33+ atom. O2- is bonded to two equivalent Cu+1.33+ and four equivalent Cl1- atoms to form distorted OCu2Cl4 octahedra that share corners with two equivalent OCu2Cl4 octahedra and corners with eight equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cl bond lengths are 2.87 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu+1.33+ and one O2- atom.

36 MATERIALS SCIENCE↗