Materials Data on TiNbTlO5 by Materials Project

Abstract

TiNbTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.26 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 bent 120 degrees geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl1+ atoms.