Materials Data on Ba3In4(CuO4)3 by Materials Project
Ba3In4Cu3O12 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 eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 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 InO6 octahedra. There are eight shorter (3.13 Å) and four longer (3.32 Å) Ba–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Cu2+, and two equivalent In3+ atoms.