DOI: 10.17188/1298615
title: Materials Data on Li2BiO3 by Materials Project

description: Li2BiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with four LiO6 octahedra, corners with four BiO6 octahedra, edges with three LiO6 octahedra, edges with three BiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–86°. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four BiO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with four BiO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with six BiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with three equivalent BiO6 octahedra, edges with five LiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.36 Å) and four longer (2.40 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with three equivalent BiO6 octahedra, edges with five LiO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two Bi atoms to form OLi4Bi2 octahedra that share corners with four OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and edges with four equivalent OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°. In the second O site, O is bonded to three Li and two Bi atoms to form OLi3Bi2 square pyramids that share corners with six OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–85°. In the third O site, O is bonded to four Li and two Bi atoms to form OLi4Bi2 octahedra that share corners with four OLi4Bi2 octahedra, corners with four equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°.