Materials Data on Li3TeHO4 by Materials Project
Li3HTeO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li3HTeO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted OLi3Te trigonal pyramids that share corners with three equivalent OLi3H tetrahedra, corners with four equivalent OLi3Te trigonal pyramids, and edges with two equivalent OLi3Te trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted OLi3Te trigonal pyramids that share corners with three equivalent OLi3H tetrahedra, corners with four OLi3Te trigonal pyramids, and edges with two OLi3Te trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one H1+ atom to form distorted corner-sharing OLi3H tetrahedra.