Materials Data on ZrMnO5F6 by Materials Project

Abstract

ZrMn(OF2)3O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four oxygen molecules and two ZrMn(OF2)3 ribbons oriented in the (0, 1, 0) direction. In each ZrMn(OF2)3 ribbon, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. Mn is bonded in a 5-coordinate geometry to three O and two equivalent F atoms. There is one shorter (1.58 Å) and two longer (1.59 Å) Mn–O bond length. Both Mn–F bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Zr and one Mn atom. In the fourth F site, F is bonded in a single-bond geometry to one Zr atom.