DOE OSTI2020
Li(BiO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and faces with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Li–O bond distances ranging from 2.12–2.38 Å. Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with ten equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.50+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.