Materials Data on Ba4Yb(CuO3)3 by Materials Project

Abstract

Ba4Yb(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. There are three shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. Yb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Yb–O bond lengths are 2.26 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.04 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 Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Cu+2.33+ atom.