Materials Data on Ba2ScO3F by Materials Project

Abstract

Ba2ScO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are four shorter (2.75 Å) and one longer (2.81 Å) Ba–O bond lengths. All Ba–F bond lengths are 2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.89 Å) and four longer (2.97 Å) Ba–O bond lengths. The Ba–F bond length is 2.68 Å. Sc3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing ScO5F octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. The Sc–F bond length is 2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five Ba2+ and one Sc3+ atom to form distorted OBa5Sc octahedra that share a cornercorner with one FBa5Sc octahedra, corners with four equivalent OBa5Sc octahedra, edges with four equivalent OBa5Sc octahedra, and edges with four equivalent FBa5Sc octahedra. The corner-sharing octahedra tilt angles range from 0–12°. F1- is bonded to five Ba2+ and one Sc3+ atom to form distorted FBa5Sc octahedra that share a cornercorner with one OBa5Sc octahedra, corners with four equivalent FBa5Sc octahedra, edges with four equivalent OBa5Sc octahedra, and edges with four equivalent FBa5Sc octahedra. The corner-sharing octahedra tilt angles range from 0–17°.