Materials Data on Li2TiCo3O8 by Materials Project

Abstract

Li2TiCo3O8 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with three CoO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There is one shorter (1.76 Å) and three longer (1.89 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CoO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.89–1.99 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 Co+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 Co+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiCo3 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form OLiCo3 tetrahedra that share corners with six OLiTiCo2 tetrahedra and corners with three equivalent OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid.