Materials Data on KRb2YF6 by Materials Project

Abstract

Rb2KYF6 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 2.83–3.37 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of K–F bond distances ranging from 2.65–2.69 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.20 Å) and two longer (2.21 Å) Y–F bond lengths. 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 Y3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent Rb1+, one K1+, and one Y3+ atom to form distorted corner-sharing FKRb2Y tetrahedra.