Materials Data on Ba2Sc2O5 by Materials Project

Abstract

Ba2Sc2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sc–O bond distances ranging from 2.14–2.30 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. All Sc–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°.