Materials Data on Ba3Ti20O40 by Materials Project

Abstract

Ba3Ti20O40 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.30 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 2.97–3.26 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ 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 1.96–2.05 Å. In the second Ti+3.70+ site, Ti+3.70+ 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 50–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.70+ site, Ti+3.70+ 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 fourth Ti+3.70+ site, Ti+3.70+ 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 48–54°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the fifth Ti+3.70+ site, Ti+3.70+ 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 48–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the sixth Ti+3.70+ site, Ti+3.70+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.70+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.70+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms.