DOI: 10.17188/1203714
title: Materials Data on Li5BiO5 by Materials Project

description: Li5BiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with five LiO5 square pyramids, edges with two equivalent BiO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five LiO5 square pyramids, edges with three equivalent BiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five LiO5 square pyramids, edges with three equivalent BiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with five LiO5 square pyramids, edges with two equivalent BiO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO5 square pyramids, and edges with ten LiO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.10–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi5+ atoms to form OLi4Bi2 octahedra that share corners with six OLi4Bi2 octahedra and edges with ten OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the third O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form OLi5Bi octahedra that share corners with six OLi4Bi2 octahedra and edges with nine OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fourth O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form OLi5Bi octahedra that share corners with six OLi4Bi2 octahedra and edges with nine OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 1–24°. In the fifth O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 1–21°.