Materials Data on Ba4Ti(CuO3)3 by Materials Project

Abstract

Ba4Ti(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.82 Å. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4TiCu octahedra, and faces with four equivalent OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°.