Materials Data on CsInAgF6 by Materials Project

Abstract

CsAgInF6 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 AgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.32–3.66 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (2.07 Å) and four longer (2.33 Å) Ag–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 AgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are four shorter (2.10 Å) and two longer (2.14 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ag2+, and one In3+ atom.