Materials Data on MnHC4N3O5 by Materials Project

Abstract

MnC4N3HO5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Mn2+ is bonded to two N3- and four O2- atoms to form distorted edge-sharing MnN2O4 octahedra. There are one shorter (2.12 Å) and one longer (2.35 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 1.87–2.21 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N3- 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 (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- 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 N3- 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 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mn2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mn2+ and two C4+ atoms. H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C4+ atom.