Materials Data on CoHC4N3O7 by Materials Project
CoC4N3HO7 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Co2+ is bonded in a distorted octahedral geometry to two N+1.67- and four O2- atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 1.65–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one Co2+ and two C4+ atoms. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N+1.67- site, N+1.67- is bonded in a 3-coordinate geometry to one Co2+ and two C4+ atoms. H1+ is bonded in a distorted linear geometry to one N+1.67- and one O2- atom. The H–O bond length is 1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The O–O bond length is 2.67 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+, one H1+, and one O2- atom. The O–O bond length is 2.94 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one C4+, and one O2- atom. The O–O bond length is 2.54 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.70 Å) and one longer (2.95 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom.