Materials Data on Ba4Ti11O26 by Materials Project

Abstract

Ba4Ti11O26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.19 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.71–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.44 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with two OBaTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Ba2+ and four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OBaTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share a cornercorner with one OBaTi4 trigonal pyramid and edges with two equivalent OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to four Ba2+ and two equivalent Ti4+ atoms.