Materials Data on Ba2LiUO6 by Materials Project

Abstract

LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.18 Å) and two longer (2.20 Å) Li–O bond lengths. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.13 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All U–O bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the second O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the third O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom.