Materials Data on Ti2CdO5 by Materials Project

Abstract

Ti2CdO5 crystallizes in the orthorhombic Cmcm 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 octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.29 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cd2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cd2+ atom to form distorted OTi3Cd trigonal pyramids that share a cornercorner with one OTi2Cd2 tetrahedra, corners with three equivalent OTi3Cd trigonal pyramids, edges with two equivalent OTi2Cd2 tetrahedra, and edges with two equivalent OTi3Cd trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted OTi2Cd2 tetrahedra that share corners with two equivalent OTi2Cd2 tetrahedra, corners with two equivalent OTi3Cd trigonal pyramids, and edges with four equivalent OTi3Cd trigonal pyramids.