Materials Data on Ba2UCuO6 by Materials Project

Abstract

Ba2UCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve 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 CuO6 octahedra. There are four shorter (2.91 Å) and eight longer (3.07 Å) Ba–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.11 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one U6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4UCu octahedra. The corner-sharing octahedra tilt angles range from 0–9°.