Materials Data on Li2BiO3 by Materials Project

Abstract

Li2BiO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.27 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Li and two equivalent Bi atoms to form OLi4Bi2 octahedra that share corners with two equivalent OLi4Bi2 octahedra, corners with four equivalent OLi3Bi2 trigonal bipyramids, edges with two equivalent OLi4Bi2 octahedra, and edges with eight equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three equivalent Li and two equivalent Bi atoms to form OLi3Bi2 trigonal bipyramids that share corners with two equivalent OLi4Bi2 octahedra, corners with six equivalent OLi3Bi2 trigonal bipyramids, edges with four equivalent OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°.