Materials Data on Ba6Dy2Al4O15 by Materials Project

Abstract

Ba6Dy2Al4O15 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.39–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.38 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent DyO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–28°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent DyO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–38°. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Dy3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Dy3+, and one Al3+ atom.