Materials Data on K2MnOF5 by Materials Project
K2MnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (3.01 Å) and one longer (3.19 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.96 Å) and one longer (3.37 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.80–3.04 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.89 Å) and two longer (2.06 Å) Mn–F bond length. O is bonded in a distorted rectangular see-saw-like geometry to four K atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the third F site, F is bonded in a 2-coordinate geometry to three K and two equivalent Mn atoms.