Materials Data on Ba2In2O5 by Materials Project

Abstract

Ba2In2O5 crystallizes in the orthorhombic Ima2 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 2.67–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.07 Å) and two longer (2.12 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.18 Å) and two longer (2.36 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with eight equivalent OBa4In2 octahedra and corners with two equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–79°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°.