Materials Data on Ba6Ho2Al2Rh2O15 by Materials Project

Abstract

Ba6Ho2Rh2Al2O15 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 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the fourth 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 2.91–3.10 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent RhO5 square pyramids and corners with three equivalent AlO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.18–2.34 Å. Rh3+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with three equivalent HoO6 octahedra and an edgeedge with one RhO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Rh–O bond distances ranging from 2.03–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent HoO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are six 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 to four Ba2+ and two equivalent Rh3+ atoms to form distorted OBa4Rh2 octahedra that share corners with ten OBa4Rh2 octahedra, edges with four equivalent OBa4HoRh octahedra, and faces with four OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ho3+, and one Rh3+ atom. In the sixth O2- site, O2- is bonded to four Ba2+, one Ho3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4HoRh octahedra. The corner-sharing octahedra tilt angles range from 3–73°.