Materials Data on NaLi15V16O48 by Materials Project

NaLi15V16O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.68 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 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 2.03–2.70 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 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 2.03–2.71 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. In the seventh 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 2.01–2.70 Å. In the eighth 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 2.03–2.68 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–65°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms.