DOE OSTI2020
NiZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.90 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.90 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.97–2.49 Å. In the third 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. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Ni2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Ni2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Ni2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Ni2 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Ni2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Ni2 trigonal bipyramids.