Materials Data on BaMnOF5 by Materials Project
BaMnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (3.02 Å) and one longer (3.06 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.65–2.79 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–F bond distances ranging from 1.87–2.10 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba atoms. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Ba and two equivalent Mn atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Ba and one Mn atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Mn atom.