Materials Data on Ba3In2O6 by Materials Project

Abstract

Ba3In2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.17 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms.