Materials Data on Rb4TiO4 by Materials Project

Abstract

Rb4TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.89–3.02 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.74–2.89 Å. In the third 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 2.79–3.30 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.43 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent RbO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom.