Materials Data on Li2BiO3 by Materials Project

Abstract

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 in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.63 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, edges with two equivalent LiO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.14–2.49 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, edges with two equivalent LiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.24–2.37 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, edges with three equivalent BiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two Bi atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O site, O is bonded to four Li and two Bi atoms to form a mixture of distorted corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O site, O is bonded to four Li and two Bi atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.