Materials Data on CsMnFeF6 by Materials Project
CsMnFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Cs–F bond distances ranging from 3.11–3.51 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mn–F bond lengths. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There is four shorter (1.94 Å) and two longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mn2+, and one Fe3+ atom.