Materials Data on Li4V(TeO4)3 by Materials Project
Li4V(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Te–O bond distances ranging from 1.90–2.11 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.51 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with four OLi2Te2 trigonal pyramids and an edgeedge with one OLi2VTe trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2VTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom.