Materials Data on Mn2OF3 by Materials Project

Abstract

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.06 Å) and two longer (2.14 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.07 Å. All Mn–F bond lengths are 2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.02 Å) and four longer (2.13 Å) Mn–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.