Materials Data on Rb2ZrO3 by Materials Project

Abstract

Rb2ZrO3 crystallizes in the orthorhombic Cmce 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 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one ZrO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent ZrO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent ZrO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.95–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Zr4+ atom.