Materials Data on CsTi8O16 by Materials Project

Abstract

CsTi8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.20 Å. There are four inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ 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 1.95–2.03 Å. In the second Ti+3.88+ site, Ti+3.88+ 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 1.97–2.02 Å. In the third Ti+3.88+ site, Ti+3.88+ 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 1.97–2.02 Å. In the fourth Ti+3.88+ site, Ti+3.88+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms.