Materials Data on TiCu2O3 by Materials Project

Abstract

Cu2TiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.88–2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu1+ atoms to form distorted OTiCu3 trigonal pyramids that share corners with three equivalent OTi2Cu2 tetrahedra and corners with four OTiCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cu1+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cu1+ atoms to form OTi2Cu2 tetrahedra that share corners with eight OTiCu3 trigonal pyramids and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four equivalent Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi2Cu2 tetrahedra, corners with four equivalent OTiCu3 trigonal pyramids, an edgeedge with one OTi2Cu2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids.