Materials Data on Ba2La3Ti2Nb2O15 by Materials Project
Ba2La3Ti2Nb2O15 crystallizes in the trigonal P-3c1 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 2.72–3.32 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.53 Å) and three longer (3.00 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.52 Å) and six longer (2.71 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ti–O bond lengths. Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Nb+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb+4.50+ atom.