Materials Data on BaAuO2 by Materials Project

Abstract

BaAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ba–O bond distances ranging from 2.75–2.80 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Au2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and one Au2+ atom to form a mixture of distorted corner and edge-sharing OBa4Au square pyramids.