DOE OSTI2020
Li2V3WO8 is Spinel-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 four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the second W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 2.05–2.18 Å. In the third W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fourth W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.96–2.07 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 one Li1+, two V4+, and one W2+ atom. In the second O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share corners with three OLiV2W trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted corner-sharing OLiV2W trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share corners with five OLiV2W trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two OLiV2W trigonal pyramids, and an edgeedge with one OLiV2W trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLiV3 trigonal pyramids and an edgeedge with one OLiV2W trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra and corners with three OLiV2W trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form a mixture of distorted edge and corner-sharing OLiV2W trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two OLiV2W trigonal pyramids, and an edgeedge with one OLiV2W trigonal pyramid. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom.