Materials Data on Mn8NO16 by Materials Project

Abstract

Mn8NO16 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn+4.38+ sites. In the first Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the third Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. N3- is bonded in a body-centered cubic geometry to eight O2- atoms. All N–O bond lengths are 2.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.38+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.38+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.38+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.38+ and one N3- atom.