Materials Data on Li2BiO3 by Materials Project

Abstract

Li2BiO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.88 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Li–O bond length. Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of corner and edge-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two equivalent Bi atoms.