Materials Data on K2Zr2O5 by Materials Project

Abstract

K2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.29 Å. Zr4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Zr–O bond distances ranging from 2.05–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Zr4+ atoms.