Materials Data on BaSr2In2O6 by Materials Project

Abstract

BaSr2In2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.05 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.01 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 square pyramids. All In–O bond lengths are 2.14 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sr2+, and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa4SrIn octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth O2- site, O2- is bonded to one Ba2+, four equivalent Sr2+, and one In3+ atom to form distorted OBaSr4In octahedra that share corners with four equivalent OBaSr4In octahedra and edges with eight OBa4SrIn octahedra. The corner-sharing octahedral tilt angles are 13°.