Materials Data on Li4TiV5O12 by Materials Project

Abstract

Li4TiV5O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six equivalent VO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Ti–O bond lengths. There are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (2.01 Å) and four longer (2.08 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (1.97 Å) and four longer (2.05 Å) V–O bond lengths. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three equivalent TiO6 octahedra and edges with three equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent V+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLi2TiV2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLi2V3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V+3.20+ atoms.