Materials Data on TiIn2O5 by Materials Project

Abstract

In2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight InO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–O bond distances ranging from 2.22–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OTiIn3 tetrahedra. In the third O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with eight OTiIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OTiIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms.