Materials Data on K2ZrO3 by Materials Project

Abstract

K2ZrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.04 Å. Zr4+ is bonded to five O2- atoms to form distorted edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.