Materials Data on Zr2Bi2O7 by Materials Project

Abstract

Bi2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.62 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra.