Materials Data on BaTi5O11 by Materials Project

Abstract

BaTi5O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.39 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.80–2.28 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms.