DOE OSTI2020
AlSbO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are three shorter (1.99 Å) and three longer (2.15 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.76 Å) and three longer (1.85 Å) Al–O bond length. Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ and one Sb3+ atom.