Materials Data on Ba2UCuO6 by Materials Project

Abstract

Ba2UCuO6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two Ba2UCuO6 frameworks. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. U6+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.27 Å) U–O bond lengths. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U6+ and one Cu2+ atom.