Materials Data on Li6Te2O9 by Materials Project

Abstract

Li6Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four TeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Li–O bond distances ranging from 1.88–2.26 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TeO6 octahedra, corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, edges with two LiO5 square pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.91 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.14 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two LiO5 square pyramids, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–O bond distances ranging from 1.86–2.19 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, edges with two LiO5 square pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–O bond distances ranging from 1.88–2.49 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two LiO5 square pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the fourth Te6+ site, Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the second O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te trigonal bipyramids that share a cornercorner with one OLi3Te tetrahedra, edges with three equivalent OLi4Te square pyramids, and an edgeedge with one OLi4Te trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share a cornercorner with one OLi3Te tetrahedra, an edgeedge with one OLi4Te square pyramid, and edges with three equivalent OLi4Te trigonal bipyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form OLi3Te tetrahedra that share corners with three OLi4Te square pyramids, a cornercorner with one OLi4Te trigonal bipyramid, and corners with two equivalent OLi2Te2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two Te6+ atoms to form distorted OLi3Te2 square pyramids that share corners with three OLi3Te2 square pyramids, a cornercorner with one OLi3Te tetrahedra, edges with two OLi3Te2 square pyramids, and edges with two OLi3Te trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and two Te6+ atoms to form distorted OLi3Te2 square pyramids that share corners with three OLi3Te2 square pyramids, a cornercorner with one OLi3Te tetrahedra, edges with two OLi3Te2 square pyramids, and edges with two OLi3Te trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te trigonal pyramids that share corners with two OLi4Te square pyramids, a cornercorner with one OLi2Te2 trigonal pyramid, and edges with two OLi3Te2 square pyramids. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with two OLi4Te square pyramids, corners with two equivalent OLi3Te tetrahedra, a cornercorner with one OLi3Te trigonal pyramid, and edges with two OLi3Te2 square pyramids. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share corners with two equivalent OLi3Te2 square pyramids, corners with two OLi3Te trigonal pyramids, and edges with five OLi4Te square pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the seventeenth O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share corners with two equivalent OLi3Te2 square pyramids, corners with two OLi3Te trigonal pyramids, and edges with five OLi4Te square pyramids. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom.