Materials Data on BaTi7O14 by Materials Project

Abstract

BaTi7O14 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, 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 2.90–3.07 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 2.75–3.27 Å. There are fourteen inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. In the second Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the third Ti+3.71+ site, Ti+3.71+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the fifth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the sixth Ti+3.71+ site, Ti+3.71+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the seventh Ti+3.71+ site, Ti+3.71+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eighth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the tenth Ti+3.71+ site, Ti+3.71+ 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the eleventh Ti+3.71+ site, Ti+3.71+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the twelfth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the thirteenth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fourteenth Ti+3.71+ site, Ti+3.71+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.71+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.71+ atoms.