Materials Data on Li2V3TeO8 by Materials Project

Abstract

Li2V3TeO8 is Spinel-derived structured and crystallizes in the trigonal P31c 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.01 Å) and one longer (2.06 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 VO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.83 Å) and three longer (1.96 Å) Li–O bond length. V5+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. Te1- is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are three shorter (2.09 Å) and three longer (2.21 Å) Te–O bond lengths. 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 V5+, and one Te1- atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Te1- atom to form distorted OLiV2Te tetrahedra that share corners with four OLiV2Te tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLiV2Te tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form OLiV3 tetrahedra that share corners with six equivalent OLiV2Te tetrahedra and corners with three equivalent OLiV3 trigonal pyramids.