Materials Data on ZnBi2O5 by Materials Project

Abstract

ZnBi2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.20 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.66 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.03–2.17 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Bi4+ atom.