Materials Data on Mn2OF3 by Materials Project

Abstract

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm 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 one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. The Mn–O bond length is 1.99 Å. There are two shorter (2.10 Å) and three 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 F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (2.07 Å) and two longer (2.17 Å) Mn–F bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (2.13 Å) and two longer (2.18 Å) Mn–F bond lengths. O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. There are three 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. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms.