Materials Data on Ti2CrO5 by Materials Project
CrTi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cr–O bond distances ranging from 2.07–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cr2+ atoms to form distorted OTi2Cr2 trigonal pyramids that share corners with four OTi2Cr2 trigonal pyramids and edges with four equivalent OTi3Cr trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing OTi3Cr trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cr2+ atom.