Materials Data on Ba3Ti3(BO6)2 by Materials Project

Abstract

Ba3Ti3O6(BO3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.