Materials Data on Li3V8O16 by Materials Project

Li3V8O16 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent V+3.62+ sites. In the first V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the second V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.09 Å. In the third V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the fourth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.14 Å. In the fifth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the sixth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the seventh V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the eighth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the ninth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the tenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the eleventh V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the twelfth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. In the thirteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the fourteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the fifteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the sixteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.62+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.62+ atoms. In the twenty-second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.62+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids.