Materials Data on Li2BiO3 by Materials Project

Abstract

Li2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.22–2.37 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.20–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.