Materials Data on CsGaAgF6 by Materials Project

Abstract

CsAgGaF6 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 3.18–3.26 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 GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ag–F bond distances ranging from 2.07–2.38 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Ga–F bond distances ranging from 1.91–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag2+, and one Ga3+ atom.