Materials Data on Li2TeO4 by Materials Project
Li2TeO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 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 six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, edges with two equivalent OLi3Te tetrahedra, and an edgeedge with one OLi2Te2 trigonal pyramid. In the second O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te tetrahedra that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, an edgeedge with one OLi3Te tetrahedra, and edges with two equivalent OLi2Te2 trigonal pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1189776
- Report Number(s):
- mp-13843
- Country of Publication:
- United States
- Language:
- English
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