DOE OSTI2020
Mn(ZnN)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.87–1.97 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.87 Å) and one longer (1.96 Å) Mn–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) Zn–N bond lengths. 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 1.97–2.54 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 1.97–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Mn2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Mn2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Mn2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NMn2Zn3 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Mn2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NMn2Zn3 trigonal bipyramids.