Materials Data on TiCu3O4 by Materials Project

Abstract

Cu3TiO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.04 Å. There are two 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. There is one shorter (1.80 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six equivalent O2- atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.33+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cu+1.33+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCu4 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. The O–Cu bond length is 1.89 Å. In the third O2- site, O2- is bonded to three equivalent Ti4+ and one Cu+1.33+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCu4 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids.