Materials Data on BaTi10O20 by Materials Project
BaTi10O20 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.96–3.00 Å. There are ten inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.80+ site, Ti+3.80+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the third Ti+3.80+ site, Ti+3.80+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti+3.80+ site, Ti+3.80+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti+3.80+ site, Ti+3.80+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the sixth Ti+3.80+ site, Ti+3.80+ 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 46–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti+3.80+ site, Ti+3.80+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the eighth Ti+3.80+ site, Ti+3.80+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the ninth Ti+3.80+ site, Ti+3.80+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the tenth Ti+3.80+ site, Ti+3.80+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms.