Materials Data on Zn2Bi3O8 by Materials Project

Abstract

Zn2Bi3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent BiO6 octahedra. There are four shorter (2.35 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to one Zn2+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OZnBi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Bi4+ atoms.