Materials Data on Ba2InGaO5 by Materials Project

Abstract

Ba2InGaO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.17 Å) and two longer (2.35 Å) In–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one In3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms.