Abstract
The crystal structure and electronic state of Ti3O5, which undergoes first-order structural and magnetic–nonmagnetic transitions at 460 K on heating and 440 K on cooling, have been explored through X-ray four-circle diffraction, magnetic, and transport measurements. A successive monoclinic (C2/m)–orthorhombic transition appears at about 500 K. The crystal structure at 514 K has been determined withR=0.040 andRw=0.038 for 1027 independent reflections, where the space group isCmcmwith lattice constantsa=3.798(2) Å,b=9.846(3) Å, andc=9.988(4) Å, andZ=4. The structure is basically built up of a linkage of distorted TiO6octahedra and is of a pseudobrookite type. Each effective Ti valence is nearly equal to an average value. These characteristics are nearly consistent with magnetic and transport properties. Ti3O5in the orthorhombic phase is like a highly correlated metal.
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