Materials Data on Cs2Ba2O3 by Materials Project

Abstract

Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.25 Å. Ba2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.55–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Ba2+ atoms to form corner-sharing OCs4Ba2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ba2+ atoms.