Materials Data on Zn2CuN2 by Materials Project

Abstract

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.