Materials Data on BaSc6Ni4O15 by Materials Project

Abstract

BaSc6Ni4O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent ScO6 octahedra, corners with eight equivalent NiO6 octahedra, edges with six ScO6 octahedra, faces with two equivalent ScO6 octahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are two inequivalent Sc3+ sites. In the first 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, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent ScO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Sc–O bond distances ranging from 2.01–2.41 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent NiO6 octahedra, corners with three ScO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with three equivalent NiO6 octahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. There are a spread of Sc–O bond distances ranging from 2.05–2.31 Å. Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a cornercorner with one NiO6 octahedra, corners with four ScO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four ScO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two equivalent Sc3+, and two equivalent Ni+2.50+ atoms to form distorted OBaSc2Ni2 trigonal bipyramids that share a cornercorner with one OBaSc2Ni2 trigonal bipyramid, corners with two equivalent OBaSc2Ni2 trigonal pyramids, an edgeedge with one OSc6 octahedra, and edges with four equivalent OBaSc2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded to six Sc3+ atoms to form edge-sharing OSc6 octahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sc3+ and two equivalent Ni+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Sc3+, and two equivalent Ni+2.50+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, two Sc3+, and two equivalent Ni+2.50+ atoms to form distorted OBaSc2Ni2 trigonal pyramids that share a cornercorner with one OBaSc2Ni2 trigonal bipyramid, corners with two equivalent OBaSc2Ni2 trigonal pyramids, an edgeedge with one OSc6 octahedra, edges with two equivalent OBaSc2Ni2 trigonal bipyramids, and edges with two equivalent OBaSc2Ni2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sc3+ atoms.