Materials Data on BaAgO2 by Materials Project

Abstract

BaAgO2 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 edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of Ba–O bond distances ranging from 2.72–2.79 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.94 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.11 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Ag2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ag2+ atoms.