Materials Data on Ba2EuTa3Ti2O15 by Materials Project

Abstract

Ba2EuTi2Ta3O15 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.19 Å. Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.60–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. There are two 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 TiO6 octahedra, corners with three TaO6 octahedra, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. All Ta–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Eu3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Eu3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+, one Ti4+, and one Ta5+ atom.