DOE OSTI2020
Li2V3TeO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.46 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.28 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.30 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.27 Å. In the ninth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.47 Å. In the tenth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.40 Å. In the eleventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. In the twelfth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.34 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.63 Å. In the second Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.61 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. In the fourth Te1- site, Te1- is bonded to four O2- atoms to form distorted TeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the sixth O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eleventh O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.