Materials Data on Na2ThTi3O9 by Materials Project

Abstract

Na2ThTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent ThO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.88 Å. Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent ThO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.62 Å) and six longer (2.75 Å) Th–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent ThO12 cuboctahedra, and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 1.95 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent ThO12 cuboctahedra, and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Th4+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Th4+, and two equivalent Ti4+ atoms.