Materials Data on Ba2ZrUO6 by Materials Project

Abstract

Ba2UZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.08 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.21 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Zr4+ atom.