Materials Data on Li2BiBO5 by Materials Project
Li2BBiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.16 Å) and two longer (2.30 Å) Li–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All B–O bond lengths are 1.49 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.04 Å) and four longer (2.14 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi5+ atom.