Materials Data on Ti4ZnO8 by Materials Project

Abstract

Ti4ZnO8 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ 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 1.95–2.06 Å. In the second Ti+3.50+ site, Ti+3.50+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the third Ti+3.50+ site, Ti+3.50+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti+3.50+ site, Ti+3.50+ 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 1.97–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms.