Materials Data on Ba6Al2Rh4O15 by Materials Project

Abstract

Ba6Rh4Al2O15 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.11 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 2.67–3.03 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with three equivalent RhO6 octahedra and an edgeedge with one RhO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.02 Å) and one longer (2.40 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent RhO5 square pyramids and corners with three equivalent AlO4 tetrahedra. There are a spread of Rh–O bond distances ranging from 1.98–2.46 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent RhO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Rh3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Rh3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Rh3+ atoms to form distorted corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 11–61°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Rh3+, and one Al3+ atom.