Materials Data on RbTaO3 by Materials Project

Abstract

RbTaO3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.84–2.95 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.94 Å) and three longer (2.16 Å) Ta–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Ta5+ atoms.