Materials Data on SrMnOF5 by Materials Project

Abstract

SrMnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.46–2.69 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–F bond distances ranging from 1.86–2.07 Å. O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to one Sr and two equivalent Mn atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Sr and one Mn atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Sr and one Mn atom.