Materials Data on TiTl2O3 by Materials Project
Tl2TiO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.81–2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.55 Å) and one longer (2.60 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Tl1+ atoms.