Materials Data on Ba4Sm(CuO3)3 by Materials Project

Abstract

Ba4Sm(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 2.91 Å. Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.27 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the second 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°.