Materials Data on Ba5Yb2ZrAl2O13 by Materials Project

Abstract

Ba5Yb2ZrAl2O13 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 (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.80 Å) and six longer (3.07 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 2.91 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.26 Å) and three longer (2.30 Å) Yb–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–O bond lengths are 2.11 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.76 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Yb3+, and one Zr4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4YbZr octahedra. The corner-sharing octahedra tilt angles range from 0–60°. 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 Yb3+, and one Al3+ atom.