Materials Data on Ba2Na2O3 by Materials Project

Abstract

Na2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ba2+ atoms to form corner-sharing OBa2Na4 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ba2+ atoms.