Materials Data on Ba9(AuO6)2 by Materials Project

Abstract

Ba9(AuO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.73–2.95 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 2.67–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.37–3.24 Å. In the fourth 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 2.55–2.78 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.51–2.92 Å. In the sixth 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 2.75–3.23 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.03–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form distorted OBa5Au octahedra that share corners with nine OBa5Au octahedra, an edgeedge with one OBa6 octahedra, and faces with two OBa5Au octahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with eight OBa5Au octahedra, edges with five OBa6 octahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. In the third O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form distorted OBa5Au octahedra that share corners with seven OBa5Au octahedra, edges with three equivalent OBa6 octahedra, and faces with two OBa5Au octahedra. The corner-sharing octahedra tilt angles range from 38–75°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Au3+ atom. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of corner, edge, and face-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 27–75°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Au3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ atoms.