Materials Data on Mn3O5F by Materials Project

Abstract

Mn3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.08 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO6 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is two shorter (1.92 Å) and two longer (2.02 Å) Mn–O bond length. Both Mn–F bond lengths are 2.04 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO6 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Mn–O bond distances ranging from 1.84–1.97 Å. The Mn–F bond length is 1.97 Å. There are five 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 distorted 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth 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.