Materials Data on BaYTiCuO5 by Materials Project

Abstract

BaYTiCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Ba–O bond lengths are 2.87 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.48 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.02 Å) Ti–O bond length. Cu1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom.