Materials Data on Ba5Y2ZrAl2O13 by Materials Project
Ba5Y2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.93 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.08 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.93 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.26 Å) and three longer (2.27 Å) Y–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Y3+, and one Zr4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YZr octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Al3+ atom.