Materials Data on BaTi14O28 by Materials Project

Abstract

BaTi14O28 is zeta iron carbide-derived structured and 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 ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.97–3.28 Å. There are twenty-eight inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ 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 1.94–2.04 Å. In the second Ti+3.86+ site, Ti+3.86+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the third Ti+3.86+ site, Ti+3.86+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the fourth Ti+3.86+ site, Ti+3.86+ 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 1.93–2.03 Å. In the fifth Ti+3.86+ site, Ti+3.86+ 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 49–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the sixth Ti+3.86+ site, Ti+3.86+ 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 seventh Ti+3.86+ site, Ti+3.86+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the eighth Ti+3.86+ site, Ti+3.86+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the ninth Ti+3.86+ site, Ti+3.86+ 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 1.93–2.03 Å. In the tenth Ti+3.86+ site, Ti+3.86+ 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 49–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the eleventh Ti+3.86+ site, Ti+3.86+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twelfth Ti+3.86+ site, Ti+3.86+ 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 1.93–2.04 Å. In the thirteenth Ti+3.86+ site, Ti+3.86+ 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 1.93–2.03 Å. In the fourteenth Ti+3.86+ site, Ti+3.86+ 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 1.94–2.05 Å. In the fifteenth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the sixteenth Ti+3.86+ site, Ti+3.86+ 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 1.93–2.03 Å. In the seventeenth Ti+3.86+ site, Ti+3.86+ 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 1.94–2.04 Å. In the eighteenth Ti+3.86+ site, Ti+3.86+ 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 1.94–2.02 Å. In the nineteenth Ti+3.86+ site, Ti+3.86+ 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 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the twentieth Ti+3.86+ site, Ti+3.86+ 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 twenty-first Ti+3.86+ site, Ti+3.86+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the twenty-second Ti+3.86+ site, Ti+3.86+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the twenty-third Ti+3.86+ site, Ti+3.86+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the twenty-fourth Ti+3.86+ site, Ti+3.86+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the twenty-fifth Ti+3.86+ site, Ti+3.86+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the twenty-sixth Ti+3.86+ site, Ti+3.86+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the twenty-seventh Ti+3.86+ site, Ti+3.86+ 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 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the twenty-eighth Ti+3.86+ site, Ti+3.86+ 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 1.94–2.02 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.86+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.86+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.86+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.86+ atoms. In the