Materials Data on Mn2O3F by Materials Project

Abstract

Mn2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing MnO4F2 octahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. Both Mn–F bond lengths are 2.28 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. The Mn–F bond length is 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.