Materials Data on RbFeAgF6 by Materials Project

Abstract

RbFeAgF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 3.11–3.25 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There is two shorter (1.94 Å) and four longer (1.97 Å) Fe–F bond length. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are two shorter (2.06 Å) and four longer (2.36 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Fe3+, and one Ag2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Fe3+, and one Ag2+ atom.