Materials Data on Li3MgV8O16 by Materials Project

Li3MgV8O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 59–62°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second 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 51–63°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are three shorter (2.03 Å) and one longer (2.07 Å) Li–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. There are six inequivalent V+3.38+ sites. In the first V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the second V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V+3.38+ site, V+3.38+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is three shorter (1.94 Å) and one longer (1.98 Å) V–O bond length. In the fourth V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the fifth V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the sixth V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.38+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.38+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.38+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.38+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V+3.38+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two equivalent V+3.38+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mg2+, and two V+3.38+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.38+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.38+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra.