Materials Data on Li2Fe3TeO8 by Materials Project

Abstract

Li2Fe3TeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.83 Å) and three longer (2.01 Å) Li–O bond length. Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with two equivalent OLiFe3 tetrahedra, corners with three OLiFe2Te trigonal pyramids, and edges with three OLiFe2Te trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with three equivalent OLiFe2Te trigonal pyramids, and edges with three equivalent OLiFe2Te trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form corner-sharing OLiFe3 tetrahedra.