Materials Data on KRb2InF6 by Materials Project

Abstract

Rb2KInF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.27 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of K–F bond distances ranging from 2.61–2.63 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. All In–F bond lengths are 2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one In3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one In3+ atom.