Materials Data on Ba2Ti11O24 by Materials Project

Abstract

Ba2Ti11O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 2.77–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.85 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 36–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the second Ti4+ site, Ti4+ 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 38–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ 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 45–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fourth Ti4+ site, Ti4+ 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 43–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ 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 44–56°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the sixth Ti4+ site, Ti4+ 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 38–51°. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the eighth Ti4+ site, Ti4+ 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 1.86–2.14 Å. In the ninth Ti4+ site, Ti4+ 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 44–56°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti4+ site, Ti4+ 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 47–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti4+ site, Ti4+ 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 1.95–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms.