DOE OSTI2020
CoZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Co–N bond distances ranging from 1.83–1.87 Å. In the second Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.84 Å) and one longer (1.87 Å) Co–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 1.98–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 1.98–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.99–2.43 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.00–2.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Co2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NZn4Co trigonal bipyramids. In the second N3- site, N3- is bonded to one Co2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NZn4Co trigonal bipyramids. In the third N3- site, N3- is bonded to two Co2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NZn3Co2 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Co2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NZn3Co2 trigonal bipyramids.