Materials Data on RbTiNbO5 by Materials Project

Abstract

RbTiNbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.21 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.32 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Nb–O bond distances ranging from 1.81–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three equivalent Ti4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OTi3Nb trigonal pyramids.