Materials Data on Ba3Sc4(CuO4)3 by Materials Project
Ba3Cu3Sc4O12 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to one Cu2+ and twelve O2- atoms. The Ba–Cu bond length is 2.95 Å. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent ScO6 octahedra. There are eight shorter (3.03 Å) and four longer (3.16 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Sc–O bond distances ranging from 2.06–2.22 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four O2- atoms. There is two shorter (1.96 Å) and two longer (2.03 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, two equivalent Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sc3+, and two Cu2+ atoms.