Materials Data on Li2Ni3TeO8 by Materials Project
Li2Ni3TeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (1.98 Å) and one longer (2.02 Å) Li–O bond lengths. Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (1.94 Å) and four longer (2.08 Å) Ni–O bond lengths. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.33+ atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra, corners with nine equivalent OLiNi2Te trigonal pyramids, and edges with three equivalent OLiNi2Te trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni+3.33+, and one Te4+ atom to form distorted OLiNi2Te trigonal pyramids that share corners with three equivalent OLiNi3 tetrahedra, corners with nine equivalent OLiNi2Te trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two equivalent OLiNi2Te trigonal pyramids.