Materials Data on BaTiAlCuO5 by Materials Project

Abstract

BaTiCuAlO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.99 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent TiO5 square pyramids. There is one shorter (1.83 Å) and four longer (1.96 Å) Ti–O bond length. Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.73 Å) Cu–O bond lengths. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.43 Å) Al–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Ti4+, and one Cu1+ atom.