Materials Data on ZnFeC5N6O by Materials Project
(FeZnC5N6)2O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three ac1l9mop molecules and one FeZnC5N6 framework. In the FeZnC5N6 framework, Fe2+ is bonded in a distorted single-bond geometry to four C+3.20+ and one N3- atom. There are a spread of Fe–C bond distances ranging from 1.90–1.93 Å. The Fe–N bond length is 1.52 Å. Zn2+ is bonded in a square pyramidal geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 1.99–2.10 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.16 Å. In the second C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.16 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.16 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Fe2+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom.