Results for “Ba-F-O-Sc” | Engineering Papers

DOE OSTI2020

Materials Data on BaScO2F by Materials Project

BaScO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent ScO4F2 octahedra. All Ba–O bond lengths are 2.98 Å. All Ba–F bond lengths are 2.97 Å. Sc3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form ScO4F2 octahedra that share corners with six equivalent ScO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Both Sc–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2ScO3F by Materials Project

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°.

36 MATERIALS SCIENCE↗