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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuN6 by Materials Project

CuN6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six N+0.33- atoms to form distorted edge-sharing CuN6 octahedra. There are a spread of Cu–N bond distances ranging from 2.01–2.75 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.23 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCuN2 by Materials Project

CuTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent CuN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent CuN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ta–N bond lengths are 2.12 Å. Cu1+ is bonded to six equivalent N3- atoms to form CuN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent CuN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–N bond lengths are 2.32 Å. N3- is bonded to three equivalent Ta5+ and three equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NTa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2FeCu(CN)6 by Materials Project

FeRb2Cu(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Rb2Cu(CN)6 framework. In the Rb2Cu(CN)6 framework, Rb1+ is bonded to twelve equivalent N3- atoms to form distorted RbN12 cuboctahedra that share corners with twelve equivalent RbN12 cuboctahedra, faces with six equivalent RbN12 cuboctahedra, and faces with four equivalent CuN6 octahedra. All Rb–N bond lengths are 3.68 Å. Cu1+ is bonded to six equivalent N3- atoms to form CuN6 octahedra that share faces with eight equivalent RbN12 cuboctahedra. All Cu–N bond lengths are 2.10 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Rb1+, one Cu1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuN by Materials Project

CuN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing CuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 2.08 Å. N3- is bonded to six equivalent Cu3+ atoms to form a mixture of edge and corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗