Materials Data on BaAgO2 by Materials Project
BaAgO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.96 Å. Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ag2+ atom to form distorted OBa5Ag octahedra that share corners with four equivalent OBa5Ag octahedra, corners with seven equivalent OBa2Ag3 trigonal bipyramids, edges with eight equivalent OBa5Ag octahedra, and faces with two equivalent OBa2Ag3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ag2+ atoms to form OBa2Ag3 trigonal bipyramids that share corners with seven equivalent OBa5Ag octahedra, corners with four equivalent OBa2Ag3 trigonal bipyramids, edges with two equivalent OBa2Ag3 trigonal bipyramids, and faces with two equivalent OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–58°.