Materials Data on KFePbOF6 by Materials Project

Abstract

(KFePbF6)2O2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one KFePbF6 framework. In the KFePbF6 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.03 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five equivalent PbF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.92–2.03 Å. Pb4+ is bonded to five F1- atoms to form distorted PbF5 square pyramids that share corners with five equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Pb–F bond distances ranging from 2.36–2.56 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one Pb4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom.