Materials Data on Rb2ZrO3 by Materials Project

Abstract

Rb2ZrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–2.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.37 Å. Zr4+ is bonded to five O2- atoms to form edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Zr4+ atoms.