Materials Data on TbAlO3 by Materials Project

Abstract

TbAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.62 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Al3+ atoms to form distorted corner-sharing OTb2Al2 tetrahedra.