Materials Data on Ta2TiO6 by Materials Project

Abstract

TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.16 Å. There are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five equivalent TiO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with six equivalent TiO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.02 Å) and four longer (2.11 Å) Ta–O bond lengths. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ta–O bond distances ranging from 2.00–2.06 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 Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Ta4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.