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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn(CuN)2 by Materials Project

Zn(CuN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CuN)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.81 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.10 Å. N3- is bonded in a see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2CuN2 by Materials Project

CuZn2N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.89–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.98–2.40 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu2+ and four Zn2+ atoms to form a mixture of distorted edge and corner-sharing NZn4Cu trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Cu2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗