Materials Data on Ba2In2O5 by Materials Project

Abstract

Ba2In2O5 crystallizes in the orthorhombic Pmm2 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 2.67–3.23 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.25 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two In3+ atoms. In the second 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 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 trigonal pyramids that share corners with eight OBa4In2 octahedra and corners with two equivalent OBa2In2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–71°.