Materials Data on Li4Ti3Nb5O16 by Materials Project

Abstract

Li4Ti3Nb5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Li–O bond distances ranging from 1.82–1.92 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.82–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, edges with five NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Nb–O bond distances ranging from 1.96–2.19 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Nb–O bond distances ranging from 2.08–2.35 Å. In the fourth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Nb–O bond distances ranging from 2.10–2.32 Å. In the fifth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+3.20+ atom to form distorted OLiTi2Nb tetrahedra that share corners with four OLiTi2Nb tetrahedra and edges with two OLiTiNb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+3.20+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+3.20+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Nb+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. The O–Nb bond length is 2.26 Å. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+3.20+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms.