Materials Data on Ba3Ta4TiO15 by Materials Project

Abstract

Ba3TiTa4O15 crystallizes in the monoclinic Pc 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 faces with two equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms.