Materials Data on BaBi2O5 by Materials Project

Abstract

BaBi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.25 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi4+ atoms.