Materials Data on Ba3LaTa3O12 by Materials Project

Abstract

Ba3LaTa3O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four TaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.98 Å) La–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.88 Å) and three longer (2.21 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.93 Å) and three longer (2.15 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (1.98 Å) and three longer (2.06 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Ta5+ atom.