Materials Data on Ba4Ti13O30 by Materials Project

Abstract

Ba4Ti13O30 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Ba2+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OBaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms.