Materials Data on Li2TiV3O8 by Materials Project

Abstract

Li2TiV3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted corner-sharing OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with three OLiTiV2 trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid.