Materials Data on Ba4AgAuO6 by Materials Project

Abstract

Ba4AuAgO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Au–O bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.53 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Ag1+ atom to form distorted OBa5Ag octahedra that share corners with eleven OBa5Ag octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the second O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form OBa5Au octahedra that share corners with eleven OBa5Au octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O2- site, O2- is bonded to four Ba2+, one Au3+, and one Ag1+ atom to form OBa4AgAu octahedra that share corners with thirteen OBa5Ag octahedra, an edgeedge with one OBa4AgAu octahedra, and faces with five OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–66°.