Materials Data on Ba2Sc2O5 by Materials Project

Abstract

Ba2Sc2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form distorted edge-sharing OBa4Sc2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.