Materials Data on TiCr2O5 by Materials Project

Abstract

Cr2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent CrO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cr–O bond distances ranging from 1.95–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OTi2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing OTiCr3 trigonal pyramids.