Materials Data on CsMgGaF6 by Materials Project

Abstract

CsMgGaF6 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 GaF6 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent GaF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are two shorter (1.97 Å) and four longer (2.03 Å) Mg–F bond lengths. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.90 Å) and two longer (1.97 Å) Ga–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 Ga3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate 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 Ga3+ atom.