Materials Data on TiCu3O4 by Materials Project

Abstract

Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Cu+1.33+ atom.