Materials Data on Li3BiO4 by Materials Project

Abstract

Li3BiO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.08–2.50 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.08–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Bi5+ atoms to form OLi4Bi2 octahedra that share corners with six OLi5Bi octahedra and edges with twelve OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°.