Materials Data on Ba2Sc2O5 by Materials Project

Abstract

Ba2Sc2O5 crystallizes in the monoclinic C2/c 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 2.63–3.21 Å. Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.92–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms.