Materials Data on Rb2TiO3 by Materials Project

Abstract

Rb2TiO3 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 to seven O2- atoms to form distorted RbO7 hexagonal pyramids that share corners with four equivalent RbO7 hexagonal pyramids, a cornercorner with one TiO4 tetrahedra, edges with three equivalent RbO7 hexagonal pyramids, and edges with four equivalent TiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.41 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one RbO7 hexagonal pyramid, corners with two equivalent TiO4 tetrahedra, and edges with four equivalent RbO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom.