Materials Data on ZrBeO3 by Materials Project

Abstract

BeZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.73 Å. Zr4+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Zr–O bond lengths are 2.45 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Zr4+ atoms.