Materials Data on Ba2LiTi11O24 by Materials Project
LiBa2Ti11O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. There are eleven inequivalent Ti+3.91+ sites. In the first Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the second Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the third Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the fourth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the fifth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the sixth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the seventh Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the eighth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the tenth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eleventh Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti+3.91+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ba2+, and two Ti+3.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti+3.91+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.91+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti+3.91+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti+3.91+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.91+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti+3.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms.