Materials Data on Mn(O2F)2 by Materials Project

Abstract

MnO4F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one MnO4F2 sheet oriented in the (1, 0, 0) direction. Mn is bonded in a 4-coordinate geometry to four O and two F atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.75 Å. There is one shorter (1.83 Å) and one longer (1.84 Å) Mn–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Mn atom. In the second F site, F is bonded in a single-bond geometry to one Mn atom.