Materials Data on CsMgFeF6 by Materials Project
CsMgFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.21–3.28 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are two shorter (1.97 Å) and four longer (2.03 Å) Mg–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 MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. 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 distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Fe3+ atom.