Materials Data on Li3Ni3TeO8 by Materials Project

Abstract

Li3Ni3TeO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.15 Å) and two longer (2.24 Å) Li–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are two shorter (2.02 Å) and four longer (2.11 Å) Ni–O bond lengths. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent NiO6 octahedra. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve equivalent OLi2Ni2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni3+, and one Te4+ atom to form OLi2Ni2Te square pyramids that share corners with nine equivalent OLi2Ni2Te square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four equivalent OLi2Ni2Te square pyramids.