Materials Data on Mn3(O2F)2 by Materials Project

Abstract

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.03 Å) and one longer (2.06 Å) Mn–F bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.00 Å) and two longer (2.02 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.