Materials Data on Mn3O5F by Materials Project

Abstract

Mn3O5F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. The Mn–F bond length is 2.06 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.88–1.95 Å. The Mn–F bond length is 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.