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DOE OSTI2020

Materials Data on Ta2TiO6 by Materials Project

TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 2.08–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two 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 TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Ta4+ atom. 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ta2TiO6 by Materials Project

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.

36 MATERIALS SCIENCE↗