Materials Data on Zn(Bi3O5)4 by Materials Project

Abstract

ZnBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Zn–O bond lengths are 2.03 Å. Bi+3.17+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Bi+3.17+ atoms to form corner-sharing OZnBi3 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms.