Materials Data on BaSc8Ni2O15 by Materials Project

Abstract

BaSc8Ni2O15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.41 Å. There are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with seven ScO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Sc–O bond distances ranging from 2.04–2.43 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three ScO6 octahedra, corners with four equivalent NiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Sc–O bond distances ranging from 2.03–2.42 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with five ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of Sc–O bond distances ranging from 2.04–2.37 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three ScO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of Sc–O bond distances ranging from 2.06–2.29 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four ScO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four ScO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Sc–O bond distances ranging from 2.06–2.19 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ScO6 octahedra, edges with five ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Ni–O bond distances ranging from 2.08–2.18 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sc3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Ba2+, three Sc3+, and one Ni2+ atom to form distorted OBaSc3Ni trigonal pyramids that share an edgeedge with one OSc6 octahedra and an edgeedge with one OBaSc3Ni trigonal pyramid. In the third O2- site, O2- is bonded to six Sc3+ atoms to form edge-sharing OSc6 octahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, three Sc3+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, three Sc3+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sc3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, three Sc3+, and one Ni2+ atom.