Materials Data on BaSc2O4 by Materials Project
BaSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent ScO6 octahedra, and faces with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are three 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 equivalent BaO12 cuboctahedra, a cornercorner with one ScO6 octahedra, an edgeedge with one ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.70 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and four Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms.