Materials Data on CsMgInF6 by Materials Project

CsMgInF6 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 MgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Cs–F bond distances ranging from 3.29–3.35 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–74°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mg–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are four shorter (2.08 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mg2+ atoms.