Materials Data on Cs2MnOF5 by Materials Project
Cs2MnOF5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent O and ten F atoms to form distorted CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, and faces with four equivalent MnF6 octahedra. Both Cs–O bond lengths are 3.48 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.38 Å. Mn is bonded to six F atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–F bond distances ranging from 1.87–2.09 Å. O is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to four equivalent Cs and two equivalent Mn atoms. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Mn atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Mn atom.