Materials Data on Ba2NaLaTi4O12 by Materials Project

Abstract

NaBa2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.81 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.88 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.81 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms.