Materials Data on Li2Ni3BiO8 by Materials Project
Li2Ni3BiO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Bi–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra.