Materials Data on Ba2In2O5 by Materials Project

Abstract

Ba2In2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.03 Å) and eight longer (3.05 Å) Ba–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.01 Å) and four longer (2.15 Å) In–O bond lengths. There are two 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 corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms.