Materials Data on Cs2Ba2O3 by Materials Project
Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.31 Å. Ba2+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cs1+ and four equivalent Ba2+ atoms to form OCs2Ba4 octahedra that share corners with four equivalent OCs2Ba4 octahedra, corners with eight equivalent OCs2Ba2 trigonal pyramids, and edges with two equivalent OCs2Ba2 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the second O2- site, O2- is bonded to two equivalent Cs1+ and two equivalent Ba2+ atoms to form distorted OCs2Ba2 trigonal pyramids that share corners with four equivalent OCs2Ba4 octahedra, corners with four equivalent OCs2Ba2 trigonal pyramids, and an edgeedge with one OCs2Ba4 octahedra. The corner-sharing octahedra tilt angles range from 47–80°.