Materials Data on CsAlAgF6 by Materials Project
CsAgAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.22 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ag–F bond distances ranging from 2.08–2.37 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ag2+, and one Al3+ atom.