Materials Data on Li3V8ZnO16 by Materials Project

Abstract

Li3V8ZnO16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 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 56–60°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. There are two 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 ZnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.05 Å. In the second V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first 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 trigonal pyramids. In the second O2- site, O2- is bonded to three V+3.38+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids.