Materials Data on BaSr2ScInO6 by Materials Project

Abstract

BaSr2ScInO6 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 one shorter (2.52 Å) and eight longer (2.96 Å) Ba–O bond lengths. 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 (2.65 Å) and four longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.12 Å) Sc–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.08 Å) and four longer (2.11 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 Sc3+ 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 Sc3+ atom to form a mixture of distorted edge and corner-sharing OBa4SrSc octahedra. The corner-sharing octahedral tilt angles are 12°. 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 OBa4SrSc octahedra. The corner-sharing octahedral tilt angles are 13°.