Materials Data on NaMnO3F4 by Materials Project

Abstract

NaMnO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a distorted pentagonal planar geometry to five F atoms. There are a spread of Na–F bond distances ranging from 2.17–2.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Mn–O bond lengths are 1.85 Å. All Mn–F bond lengths are 1.86 Å. In the second Mn site, Mn is bonded in a distorted octahedral geometry to two equivalent O and four F atoms. Both Mn–O bond lengths are 2.49 Å. There is two shorter (1.82 Å) and two longer (1.87 Å) Mn–F bond length. There are three 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 bent 120 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 single-bond geometry to one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Na and one Mn atom. In the second F site, F is bonded in a distorted T-shaped geometry to two equivalent Na and one Mn atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Na and one Mn atom. In the fourth F site, F is bonded in a single-bond geometry to one Mn atom.